SlideShare a Scribd company logo

The Materials Project: overview and infrastructure

•
•
Anubhav Jain
Anubhav Jain

For MAVRL Workshop 2014

Science
1 of 21
Download to read offline
The Materials Project Overview and infrastructure Anubhav Jain, Berkeley LAB MAVRL Workshop, Nov 2014
① Introduction to the Materials Project ② Overview of computational infrastructure 2
3 • mostly DFT (for now) • mostly inorganics (for now)
Compounds Total Energies Optimized Structures Band Structures Elastic Tensor Defects today ~60,000 ✔ ✔ ~50% ~1000 (soon) ~100 (soon) near – term ~60,000 ✔ ✔ ✔ >5000 >500 medium – term 90,000 + (all of ICSD plus many predictions) ✔ ✔ ✔ common compounds common compounds
¡ Search/explore DFT data on materials § many people seem to use it get optimized POSCARs ¡ Make interactive phase diagrams ¡ Make interactive Pourbaix diagrams (E-pH) ¡ Calculate reaction energies, compare w/expt ¡ Predict structures of new compositions ¡ Explore Li ion battery calculation data ¡ Edit crystals
6
M. Meinert, M.P. Geisler, Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure, J. Magn. Magn. Mater. 341 (2013) 72–74. J. Rustad, Density functional calculations of the enthalpies of formation of rare-­‐earth orthophosphates, Am. Mineral. 97 (2012) 791–799. M. Fondell, T.J. Jacobsson, M. Boman, T. Edvinsson, Optical quantum confinement in low dimensional hematite, J. Mater. Chem. A. 2 (2014) 3352.
K. He, Y. Zhou, P. Gao, L. Wang, N. Pereira, G.G. Amatucci, et al., Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-­‐Ion Batteries., ACS Nano. 8 (2014) 7251–9. M.M. Doeff, J. Cabana, M. Shirpour, Titanate Anodes for Sodium Ion Batteries, J. Inorg. Organomet. Polym. Mater. 24 (2013) 5–14.
https://www.youtube.com/user/MaterialsProject https://www.youtube.com/watch?v=cG1J6zeU0IM
! Materials Project team Any materials researcher
① Introduction to the Materials Project ② Overview of computational infrastructure 11
The web site is only the tip of the iceberg… pymatgen FireWorks REST API custodian MPWorks MPEnv rubicon
We’ve developed several broadly useful software packages for the community • All codes are under 3 years old – but they are already used worldwide with healthy user communities and outside contributors/testers (physics/materials science) (general workflows / supercomputers) + custodian, pymatgen-db, MPWorks, MPEnv, materialsapi
Hierarchical design of codebases keeps infrastructure nimble to changes WORKFLOW CODE CHEMISTRY CODE
Many types of use cases FireWorks pymatgen custodian MPWorks Crystal workflows FireWorks pymatgen custodian rubicon (private) Molecule workflows pymatgen FireWorks external MAST, MaterialsHub external Berlin ML, JGI, MoDeNa
These codes are open-source • Whatever we develop can be used and extended by the community – http://www.github.com/materialsproject
The infrastructure allows us to be collaborative and scale beyond ourselves Code Paper Code Paper Code Paper Code Paper Paper Paper Paper Paper Paper Paper vs. Paper
The rest of this workshop • Explains the software tools in more detail • Workshop enough to get you started, but will not make you an expert • The only way to learn is to try it, read the manuals, and ask questions, e.g.: – https://groups.google.com/forum/#!forum/matproj-develop – https://groups.google.com/forum/#!forum/pymatgen • And finally …
Have faith that investing in learning is a good use of your time! (unless you plan to rePre in the next year, think of your long-­‐term goals)
Thanks! Berkeley Lab (Univ of California) Mail - [Matgen] Pourbaix Di... https://mail.google.com/mail/u/0/?ui=2&ik=19a06e26c2&view... Kristin Persson <kapersson@lbl.gov> H H He B Be C Li N Li Be B C N O F Ne 1.381 Al 1.391 Cl Mg Na P S Si Na Mg Al Si P S Cl Ar 1.657 As Br Ca Co Cr Cu Fe Ga Ge K Mn Ni Sc Se Ti V Zn K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Ag 1.809 Cd I In Mo Nb Pd Rb Rh Ru Sb Sn Sr Tc Te Y Zr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe [Matgen] Pourbaix 1.779 Diagrams on the Materials Project 4 messages Au Bi support@materialsproject.org <support@materialsproject.org> Wed, Oct 2, 2013 at 2:41 PM Reply-To: matgen@nersc.gov To: matgen@nersc.gov Hf Hg Ir Os Pb Pt Re Ta Tl W Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 1.864 Dy Er Eu Gd Ho Lu Tb Tm Yb Pourbaix 4 Diagrams on the Materials Project Today, app. Pourbaix 2 we are excited to announce the release of the Pourbaix diagram diagrams are solid-aqueous phase diagrams as a function of pH, standard hydrogen potential and composition that can be used to E Ef (eV) 0 -2 -4 L B1|B Z X|Q F P1 Z|L P Wave Vector 1.932 Rf Db Sg Bh Hs Mt Ce Nd Np Pr Pa Sm Pu Th U 1 of 4 10/3/13 6:48 PM Ba Cs Cs Ba La La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr 2.281 2.087 2.016 1.409 1.837 1.871 2.097 1.767 1.782 1.81 2.476 1.672 2.056 2.033 2.061 1.815 1.776 2.074 1.781 0.971 1.937 1.928 2.055 1.978 2.002 1.936 2.058 2.191 1.383 1.948 1.658 1.806 1.942 1.482 1.652 1.958 2.141 1.748 2.085 1.712 2.104 2.083 1.89 2.246 1.95 2.08 2.268 1.935 1.917 1.917 1.753 1.944 1.884 1.88 1.628 2.09 1.983 1.989 1.931 2.163 1.91 1.99 2.165 1.84 2.082 2.015 2.092 1.824 1.947 2.06 1.876 1.749 1.993 Materials Project and MAVRL teams, along with worldwide collaborators!

Recommended

The Materials Project: An Electronic Structure Database for Community-Based M...
The Materials Project: An Electronic Structure Database for Community-Based M...The Materials Project: An Electronic Structure Database for Community-Based M...
The Materials Project: An Electronic Structure Database for Community-Based M...Anubhav Jain
 
Discovering new functional materials for clean energy and beyond using high-t...
Discovering new functional materials for clean energy and beyond using high-t...Discovering new functional materials for clean energy and beyond using high-t...
Discovering new functional materials for clean energy and beyond using high-t...Anubhav Jain
 
Available methods for predicting materials synthesizability using computation...
Available methods for predicting materials synthesizability using computation...Available methods for predicting materials synthesizability using computation...
Available methods for predicting materials synthesizability using computation...Anubhav Jain
 
The Materials Project: A Community Data Resource for Accelerating New Materia...
The Materials Project: A Community Data Resource for Accelerating New Materia...The Materials Project: A Community Data Resource for Accelerating New Materia...
The Materials Project: A Community Data Resource for Accelerating New Materia...Anubhav Jain
 
Software tools for calculating materials properties in high-throughput (pymat...
Software tools for calculating materials properties in high-throughput (pymat...Software tools for calculating materials properties in high-throughput (pymat...
Software tools for calculating materials properties in high-throughput (pymat...Anubhav Jain
 
Extracting and Making Use of Materials Data from Millions of Journal Articles...
Extracting and Making Use of Materials Data from Millions of Journal Articles...Extracting and Making Use of Materials Data from Millions of Journal Articles...
Extracting and Making Use of Materials Data from Millions of Journal Articles...Anubhav Jain
 
Automating materials science workflows with pymatgen, FireWorks, and atomate
Automating materials science workflows with pymatgen, FireWorks, and atomateAutomating materials science workflows with pymatgen, FireWorks, and atomate
Automating materials science workflows with pymatgen, FireWorks, and atomateAnubhav Jain
 
Open Source Tools for Materials Informatics
Open Source Tools for Materials InformaticsOpen Source Tools for Materials Informatics
Open Source Tools for Materials InformaticsAnubhav Jain
 

Recommended

The Materials Project: An Electronic Structure Database for Community-Based M...
The Materials Project: An Electronic Structure Database for Community-Based M...The Materials Project: An Electronic Structure Database for Community-Based M...
The Materials Project: An Electronic Structure Database for Community-Based M...Anubhav Jain
 
Discovering new functional materials for clean energy and beyond using high-t...
Discovering new functional materials for clean energy and beyond using high-t...Discovering new functional materials for clean energy and beyond using high-t...
Discovering new functional materials for clean energy and beyond using high-t...Anubhav Jain
 
Available methods for predicting materials synthesizability using computation...
Available methods for predicting materials synthesizability using computation...Available methods for predicting materials synthesizability using computation...
Available methods for predicting materials synthesizability using computation...Anubhav Jain
 
The Materials Project: A Community Data Resource for Accelerating New Materia...
The Materials Project: A Community Data Resource for Accelerating New Materia...The Materials Project: A Community Data Resource for Accelerating New Materia...
The Materials Project: A Community Data Resource for Accelerating New Materia...Anubhav Jain
 
Software tools for calculating materials properties in high-throughput (pymat...
Software tools for calculating materials properties in high-throughput (pymat...Software tools for calculating materials properties in high-throughput (pymat...
Software tools for calculating materials properties in high-throughput (pymat...Anubhav Jain
 
Extracting and Making Use of Materials Data from Millions of Journal Articles...
Extracting and Making Use of Materials Data from Millions of Journal Articles...Extracting and Making Use of Materials Data from Millions of Journal Articles...
Extracting and Making Use of Materials Data from Millions of Journal Articles...Anubhav Jain
 
Automating materials science workflows with pymatgen, FireWorks, and atomate
Automating materials science workflows with pymatgen, FireWorks, and atomateAutomating materials science workflows with pymatgen, FireWorks, and atomate
Automating materials science workflows with pymatgen, FireWorks, and atomateAnubhav Jain
 
Open Source Tools for Materials Informatics
Open Source Tools for Materials InformaticsOpen Source Tools for Materials Informatics
Open Source Tools for Materials InformaticsAnubhav Jain
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Software tools to facilitate materials science research
Software tools to facilitate materials science researchSoftware tools to facilitate materials science research
Software tools to facilitate materials science researchAnubhav Jain
 
Conducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials ProjectConducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials ProjectAnubhav Jain
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Computational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methodsComputational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methodsAnubhav Jain
 
Graphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials ScienceGraphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials Scienceaimsnist
 
Machine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methodsMachine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methodsAnubhav Jain
 
Lecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine LearningLecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine LearningDanielSchwalbeKoda
 
Masters Thesis Defense Presentation
Masters Thesis Defense PresentationMasters Thesis Defense Presentation
Masters Thesis Defense Presentationprajon
 
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...aimsnist
 
Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...Anubhav Jain
 
Materials Project computation and database infrastructure
Materials Project computation and database infrastructureMaterials Project computation and database infrastructure
Materials Project computation and database infrastructureAnubhav Jain
 
Swift Heavy Ion Irradiation
Swift Heavy Ion IrradiationSwift Heavy Ion Irradiation
Swift Heavy Ion Irradiationkrishslide
 
High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...Anubhav Jain
 
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...ABDERRAHMANE REGGAD
 
A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...aimsnist
 
A Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge SystemsA Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge Systemsaimsnist
 
AI at Scale for Materials and Chemistry
AI at Scale for Materials and ChemistryAI at Scale for Materials and Chemistry
AI at Scale for Materials and ChemistryIan Foster
 
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
 
Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...Anubhav Jain
 
FireWorks workflow software
FireWorks workflow softwareFireWorks workflow software
FireWorks workflow softwareAnubhav Jain
 
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)University of California, San Diego
 

More Related Content

What's hot

Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Software tools to facilitate materials science research
Software tools to facilitate materials science researchSoftware tools to facilitate materials science research
Software tools to facilitate materials science researchAnubhav Jain
 
Conducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials ProjectConducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials ProjectAnubhav Jain
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Computational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methodsComputational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methodsAnubhav Jain
 
Graphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials ScienceGraphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials Scienceaimsnist
 
Machine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methodsMachine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methodsAnubhav Jain
 
Lecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine LearningLecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine LearningDanielSchwalbeKoda
 
Masters Thesis Defense Presentation
Masters Thesis Defense PresentationMasters Thesis Defense Presentation
Masters Thesis Defense Presentationprajon
 
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...aimsnist
 
Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...Anubhav Jain
 
Materials Project computation and database infrastructure
Materials Project computation and database infrastructureMaterials Project computation and database infrastructure
Materials Project computation and database infrastructureAnubhav Jain
 
Swift Heavy Ion Irradiation
Swift Heavy Ion IrradiationSwift Heavy Ion Irradiation
Swift Heavy Ion Irradiationkrishslide
 
High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...Anubhav Jain
 
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...ABDERRAHMANE REGGAD
 
A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...aimsnist
 
A Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge SystemsA Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge Systemsaimsnist
 
AI at Scale for Materials and Chemistry
AI at Scale for Materials and ChemistryAI at Scale for Materials and Chemistry
AI at Scale for Materials and ChemistryIan Foster
 
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
 
Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...Anubhav Jain
 

What's hot (20)

Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...
 
Software tools to facilitate materials science research
Software tools to facilitate materials science researchSoftware tools to facilitate materials science research
Software tools to facilitate materials science research
 
Conducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials ProjectConducting and Enabling Data-Driven Research Through the Materials Project
Conducting and Enabling Data-Driven Research Through the Materials Project
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...
 
Computational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methodsComputational materials design with high-throughput and machine learning methods
Computational materials design with high-throughput and machine learning methods
 
Graphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials ScienceGraphs, Environments, and Machine Learning for Materials Science
Graphs, Environments, and Machine Learning for Materials Science
 
Machine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methodsMachine learning for materials design: opportunities, challenges, and methods
Machine learning for materials design: opportunities, challenges, and methods
 
Lecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine LearningLecture: Interatomic Potentials Enabled by Machine Learning
Lecture: Interatomic Potentials Enabled by Machine Learning
 
Masters Thesis Defense Presentation
Masters Thesis Defense PresentationMasters Thesis Defense Presentation
Masters Thesis Defense Presentation
 
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
“Materials Informatics and Big Data: Realization of 4th Paradigm of Science i...
 
Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...Methods, tools, and examples (Part II): High-throughput computation and machi...
Methods, tools, and examples (Part II): High-throughput computation and machi...
 
Materials Project computation and database infrastructure
Materials Project computation and database infrastructureMaterials Project computation and database infrastructure
Materials Project computation and database infrastructure
 
Swift Heavy Ion Irradiation
Swift Heavy Ion IrradiationSwift Heavy Ion Irradiation
Swift Heavy Ion Irradiation
 
High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...High-throughput computation and machine learning methods applied to materials...
High-throughput computation and machine learning methods applied to materials...
 
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...
 
A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...A Framework and Infrastructure for Uncertainty Quantification and Management ...
A Framework and Infrastructure for Uncertainty Quantification and Management ...
 
A Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge SystemsA Machine Learning Framework for Materials Knowledge Systems
A Machine Learning Framework for Materials Knowledge Systems
 
AI at Scale for Materials and Chemistry
AI at Scale for Materials and ChemistryAI at Scale for Materials and Chemistry
AI at Scale for Materials and Chemistry
 
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...
 
Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...Density functional theory calculations and data mining for new thermoelectric...
Density functional theory calculations and data mining for new thermoelectric...
 

Viewers also liked

FireWorks workflow software
FireWorks workflow softwareFireWorks workflow software
FireWorks workflow softwareAnubhav Jain
 
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...University of California, San Diego
 
FireWorks overview
FireWorks overviewFireWorks overview
FireWorks overviewAnubhav Jain
 
Open Chemistry: Input Preparation, Data Visualization & Analysis
Open Chemistry: Input Preparation, Data Visualization & AnalysisOpen Chemistry: Input Preparation, Data Visualization & Analysis
Open Chemistry: Input Preparation, Data Visualization & AnalysisMarcus Hanwell
 
Application of the Materials Project database and data mining towards the des...
Application of the Materials Project database and data mining towards the des...Application of the Materials Project database and data mining towards the des...
Application of the Materials Project database and data mining towards the des...Anubhav Jain
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Combining High-Throughput Computing and Statistical Learning to Develop and U...
Combining High-Throughput Computing and Statistical Learning to Develop and U...Combining High-Throughput Computing and Statistical Learning to Develop and U...
Combining High-Throughput Computing and Statistical Learning to Develop and U...Anubhav Jain
 
The Materials Project and computational materials discovery
The Materials Project and computational materials discoveryThe Materials Project and computational materials discovery
The Materials Project and computational materials discoveryAnubhav Jain
 
Educational Software Categories
Educational Software CategoriesEducational Software Categories
Educational Software CategoriesJeremy Brueck
 
Academic Software
Academic SoftwareAcademic Software
Academic Softwareandy85730
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Anubhav Jain
 
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...Anubhav Jain
 

Viewers also liked (20)

FireWorks workflow software
FireWorks workflow softwareFireWorks workflow software
FireWorks workflow software
 
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)
MAVRL Workshop 2014 - Python Materials Genomics (pymatgen)
 
MAVRL Workshop 2014 - pymatgen-db & custodian
MAVRL Workshop 2014 - pymatgen-db & custodianMAVRL Workshop 2014 - pymatgen-db & custodian
MAVRL Workshop 2014 - pymatgen-db & custodian
 
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...
Creating It from Bit - Designing Materials by Integrating Quantum Mechanics, ...
 
FireWorks overview
FireWorks overviewFireWorks overview
FireWorks overview
 
Open Chemistry: Input Preparation, Data Visualization & Analysis
Open Chemistry: Input Preparation, Data Visualization & AnalysisOpen Chemistry: Input Preparation, Data Visualization & Analysis
Open Chemistry: Input Preparation, Data Visualization & Analysis
 
Application of the Materials Project database and data mining towards the des...
Application of the Materials Project database and data mining towards the des...Application of the Materials Project database and data mining towards the des...
Application of the Materials Project database and data mining towards the des...
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...
 
Combining High-Throughput Computing and Statistical Learning to Develop and U...
Combining High-Throughput Computing and Statistical Learning to Develop and U...Combining High-Throughput Computing and Statistical Learning to Develop and U...
Combining High-Throughput Computing and Statistical Learning to Develop and U...
 
The Materials Project and computational materials discovery
The Materials Project and computational materials discoveryThe Materials Project and computational materials discovery
The Materials Project and computational materials discovery
 
Educational Software Categories
Educational Software CategoriesEducational Software Categories
Educational Software Categories
 
ALPSチュートリアル(4) Python入門
ALPSチュートリアル(4) Python入門ALPSチュートリアル(4) Python入門
ALPSチュートリアル(4) Python入門
 
Academic Software
Academic SoftwareAcademic Software
Academic Software
 
NANO266 - Lecture 2 - The Hartree-Fock Approach
NANO266 - Lecture 2 - The Hartree-Fock ApproachNANO266 - Lecture 2 - The Hartree-Fock Approach
NANO266 - Lecture 2 - The Hartree-Fock Approach
 
UCSD NANO106 - 02 - 3D Bravis Lattices and Lattice Computations
UCSD NANO106 - 02 - 3D Bravis Lattices and Lattice ComputationsUCSD NANO106 - 02 - 3D Bravis Lattices and Lattice Computations
UCSD NANO106 - 02 - 3D Bravis Lattices and Lattice Computations
 
NANO266 - Lecture 4 - Introduction to DFT
NANO266 - Lecture 4 - Introduction to DFTNANO266 - Lecture 4 - Introduction to DFT
NANO266 - Lecture 4 - Introduction to DFT
 
Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...Combining density functional theory calculations, supercomputing, and data-dr...
Combining density functional theory calculations, supercomputing, and data-dr...
 
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...
Targeted Band Structure Design and Thermoelectric Materials Discovery Using H...
 
UCSD NANO106 - 07 - Material properties and tensors
UCSD NANO106 - 07 - Material properties and tensorsUCSD NANO106 - 07 - Material properties and tensors
UCSD NANO106 - 07 - Material properties and tensors
 
UCSD NANO106 - 06 - Plane and Space Groups
UCSD NANO106 - 06 - Plane and Space GroupsUCSD NANO106 - 06 - Plane and Space Groups
UCSD NANO106 - 06 - Plane and Space Groups
 

Similar to The Materials Project: overview and infrastructure

Open-source tools for generating and analyzing large materials data sets
Open-source tools for generating and analyzing large materials data setsOpen-source tools for generating and analyzing large materials data sets
Open-source tools for generating and analyzing large materials data setsAnubhav Jain
 
NANO266 - Lecture 12 - High-throughput computational materials design
NANO266 - Lecture 12 - High-throughput computational materials designNANO266 - Lecture 12 - High-throughput computational materials design
NANO266 - Lecture 12 - High-throughput computational materials designUniversity of California, San Diego
 
The Materials Project: Experiences from running a million computational scien...
The Materials Project: Experiences from running a million computational scien...The Materials Project: Experiences from running a million computational scien...
The Materials Project: Experiences from running a million computational scien...Anubhav Jain
 
2014 11-13-sbsm032-reproducible research
2014 11-13-sbsm032-reproducible research2014 11-13-sbsm032-reproducible research
2014 11-13-sbsm032-reproducible researchYannick Wurm
 
Discovering and Exploring New Materials through the Materials Project
Discovering and Exploring New Materials through the Materials ProjectDiscovering and Exploring New Materials through the Materials Project
Discovering and Exploring New Materials through the Materials ProjectAnubhav Jain
 
Overview of accelerated materials design efforts in the Hacking Materials res...
Overview of accelerated materials design efforts in the Hacking Materials res...Overview of accelerated materials design efforts in the Hacking Materials res...
Overview of accelerated materials design efforts in the Hacking Materials res...Anubhav Jain
 
Computational Materials Design and Data Dissemination through the Materials P...
Computational Materials Design and Data Dissemination through the Materials P...Computational Materials Design and Data Dissemination through the Materials P...
Computational Materials Design and Data Dissemination through the Materials P...Anubhav Jain
 
Materials discovery through theory, computation, and machine learning
Materials discovery through theory, computation, and machine learningMaterials discovery through theory, computation, and machine learning
Materials discovery through theory, computation, and machine learningAnubhav Jain
 
2015 10-7-11am-reproducible research
2015 10-7-11am-reproducible research2015 10-7-11am-reproducible research
2015 10-7-11am-reproducible researchYannick Wurm
 
studies of new materials based on hydrazine for solar cell application USING ...
studies of new materials based on hydrazine for solar cell application USING ...studies of new materials based on hydrazine for solar cell application USING ...
studies of new materials based on hydrazine for solar cell application USING ...issa685481
 
Morgan uw maGIV v1.3 dist
Morgan uw maGIV v1.3 distMorgan uw maGIV v1.3 dist
Morgan uw maGIV v1.3 distddm314
 
Chap1 intro to-accelerators_final
Chap1 intro to-accelerators_finalChap1 intro to-accelerators_final
Chap1 intro to-accelerators_finalSanjay Dubey
 
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...Blue Planet Symposium
 
Ng_Defense_expo
Ng_Defense_expoNg_Defense_expo
Ng_Defense_expoKam Ng
 
Resume_Hui_Zhang_Rice_University
Resume_Hui_Zhang_Rice_UniversityResume_Hui_Zhang_Rice_University
Resume_Hui_Zhang_Rice_UniversityHui Zhang
 
Earth science knowledge graph
Earth science knowledge graphEarth science knowledge graph
Earth science knowledge graphYongyao Jiang
 

Similar to The Materials Project: overview and infrastructure (20)

Open-source tools for generating and analyzing large materials data sets
Open-source tools for generating and analyzing large materials data setsOpen-source tools for generating and analyzing large materials data sets
Open-source tools for generating and analyzing large materials data sets
 
NANO266 - Lecture 12 - High-throughput computational materials design
NANO266 - Lecture 12 - High-throughput computational materials designNANO266 - Lecture 12 - High-throughput computational materials design
NANO266 - Lecture 12 - High-throughput computational materials design
 
The Materials Project: Experiences from running a million computational scien...
The Materials Project: Experiences from running a million computational scien...The Materials Project: Experiences from running a million computational scien...
The Materials Project: Experiences from running a million computational scien...
 
2014 11-13-sbsm032-reproducible research
2014 11-13-sbsm032-reproducible research2014 11-13-sbsm032-reproducible research
2014 11-13-sbsm032-reproducible research
 
Discovering and Exploring New Materials through the Materials Project
Discovering and Exploring New Materials through the Materials ProjectDiscovering and Exploring New Materials through the Materials Project
Discovering and Exploring New Materials through the Materials Project
 
Overview of accelerated materials design efforts in the Hacking Materials res...
Overview of accelerated materials design efforts in the Hacking Materials res...Overview of accelerated materials design efforts in the Hacking Materials res...
Overview of accelerated materials design efforts in the Hacking Materials res...
 
Computational Materials Design and Data Dissemination through the Materials P...
Computational Materials Design and Data Dissemination through the Materials P...Computational Materials Design and Data Dissemination through the Materials P...
Computational Materials Design and Data Dissemination through the Materials P...
 
ICME Workshop Jul 2014 - The Materials Project
ICME Workshop Jul 2014 - The Materials ProjectICME Workshop Jul 2014 - The Materials Project
ICME Workshop Jul 2014 - The Materials Project
 
Materials discovery through theory, computation, and machine learning
Materials discovery through theory, computation, and machine learningMaterials discovery through theory, computation, and machine learning
Materials discovery through theory, computation, and machine learning
 
Capstone powerpoint
Capstone powerpointCapstone powerpoint
Capstone powerpoint
 
Jon Batchelder c.v.
Jon Batchelder c.v.Jon Batchelder c.v.
Jon Batchelder c.v.
 
2015 10-7-11am-reproducible research
2015 10-7-11am-reproducible research2015 10-7-11am-reproducible research
2015 10-7-11am-reproducible research
 
studies of new materials based on hydrazine for solar cell application USING ...
studies of new materials based on hydrazine for solar cell application USING ...studies of new materials based on hydrazine for solar cell application USING ...
studies of new materials based on hydrazine for solar cell application USING ...
 
Morgan uw maGIV v1.3 dist
Morgan uw maGIV v1.3 distMorgan uw maGIV v1.3 dist
Morgan uw maGIV v1.3 dist
 
Chap1 intro to-accelerators_final
Chap1 intro to-accelerators_finalChap1 intro to-accelerators_final
Chap1 intro to-accelerators_final
 
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...
C6.05: New ocean-colour products for the user community - Shubha Sathyendrana...
 
Ng_Defense_expo
Ng_Defense_expoNg_Defense_expo
Ng_Defense_expo
 
Jolene Robin-McCaskill Resume TSU_CS
Jolene Robin-McCaskill Resume TSU_CSJolene Robin-McCaskill Resume TSU_CS
Jolene Robin-McCaskill Resume TSU_CS
 
Resume_Hui_Zhang_Rice_University
Resume_Hui_Zhang_Rice_UniversityResume_Hui_Zhang_Rice_University
Resume_Hui_Zhang_Rice_University
 
Earth science knowledge graph
Earth science knowledge graphEarth science knowledge graph
Earth science knowledge graph
 

More from Anubhav Jain

Discovering advanced materials for energy applications: theory, high-throughp...
Discovering advanced materials for energy applications: theory, high-throughp...Discovering advanced materials for energy applications: theory, high-throughp...
Discovering advanced materials for energy applications: theory, high-throughp...Anubhav Jain
 
Applications of Large Language Models in Materials Discovery and Design
Applications of Large Language Models in Materials Discovery and DesignApplications of Large Language Models in Materials Discovery and Design
Applications of Large Language Models in Materials Discovery and DesignAnubhav Jain
 
An AI-driven closed-loop facility for materials synthesis
An AI-driven closed-loop facility for materials synthesisAn AI-driven closed-loop facility for materials synthesis
An AI-driven closed-loop facility for materials synthesisAnubhav Jain
 
Best practices for DuraMat software dissemination
Best practices for DuraMat software disseminationBest practices for DuraMat software dissemination
Best practices for DuraMat software disseminationAnubhav Jain
 
Best practices for DuraMat software dissemination
Best practices for DuraMat software disseminationBest practices for DuraMat software dissemination
Best practices for DuraMat software disseminationAnubhav Jain
 
Efficient methods for accurately calculating thermoelectric properties – elec...
Efficient methods for accurately calculating thermoelectric properties – elec...Efficient methods for accurately calculating thermoelectric properties – elec...
Efficient methods for accurately calculating thermoelectric properties – elec...Anubhav Jain
 
Natural Language Processing for Data Extraction and Synthesizability Predicti...
Natural Language Processing for Data Extraction and Synthesizability Predicti...Natural Language Processing for Data Extraction and Synthesizability Predicti...
Natural Language Processing for Data Extraction and Synthesizability Predicti...Anubhav Jain
 
Machine Learning for Catalyst Design
Machine Learning for Catalyst DesignMachine Learning for Catalyst Design
Machine Learning for Catalyst DesignAnubhav Jain
 
Natural language processing for extracting synthesis recipes and applications...
Natural language processing for extracting synthesis recipes and applications...Natural language processing for extracting synthesis recipes and applications...
Natural language processing for extracting synthesis recipes and applications...Anubhav Jain
 
Accelerating New Materials Design with Supercomputing and Machine Learning
Accelerating New Materials Design with Supercomputing and Machine LearningAccelerating New Materials Design with Supercomputing and Machine Learning
Accelerating New Materials Design with Supercomputing and Machine LearningAnubhav Jain
 
DuraMat CO1 Central Data Resource: How it started, how it’s going …
DuraMat CO1 Central Data Resource: How it started, how it’s going …DuraMat CO1 Central Data Resource: How it started, how it’s going …
DuraMat CO1 Central Data Resource: How it started, how it’s going …Anubhav Jain
 
The Materials Project
The Materials ProjectThe Materials Project
The Materials ProjectAnubhav Jain
 
Evaluating Chemical Composition and Crystal Structure Representations using t...
Evaluating Chemical Composition and Crystal Structure Representations using t...Evaluating Chemical Composition and Crystal Structure Representations using t...
Evaluating Chemical Composition and Crystal Structure Representations using t...Anubhav Jain
 
Perspectives on chemical composition and crystal structure representations fr...
Perspectives on chemical composition and crystal structure representations fr...Perspectives on chemical composition and crystal structure representations fr...
Perspectives on chemical composition and crystal structure representations fr...Anubhav Jain
 
The Materials Project: Applications to energy storage and functional materia...
The Materials Project: Applications to energy storage and functional materia...The Materials Project: Applications to energy storage and functional materia...
The Materials Project: Applications to energy storage and functional materia...Anubhav Jain
 
Machine Learning Platform for Catalyst Design
Machine Learning Platform for Catalyst DesignMachine Learning Platform for Catalyst Design
Machine Learning Platform for Catalyst DesignAnubhav Jain
 
Applications of Natural Language Processing to Materials Design
Applications of Natural Language Processing to Materials DesignApplications of Natural Language Processing to Materials Design
Applications of Natural Language Processing to Materials DesignAnubhav Jain
 
Assessing Factors Underpinning PV Degradation through Data Analysis
Assessing Factors Underpinning PV Degradation through Data AnalysisAssessing Factors Underpinning PV Degradation through Data Analysis
Assessing Factors Underpinning PV Degradation through Data AnalysisAnubhav Jain
 
The Status of ML Algorithms for Structure-property Relationships Using Matb...
The Status of ML Algorithms for Structure-property Relationships Using Matb...The Status of ML Algorithms for Structure-property Relationships Using Matb...
The Status of ML Algorithms for Structure-property Relationships Using Matb...Anubhav Jain
 
Progress Towards Leveraging Natural Language Processing for Collecting Experi...
Progress Towards Leveraging Natural Language Processing for Collecting Experi...Progress Towards Leveraging Natural Language Processing for Collecting Experi...
Progress Towards Leveraging Natural Language Processing for Collecting Experi...Anubhav Jain
 

More from Anubhav Jain (20)

Discovering advanced materials for energy applications: theory, high-throughp...
Discovering advanced materials for energy applications: theory, high-throughp...Discovering advanced materials for energy applications: theory, high-throughp...
Discovering advanced materials for energy applications: theory, high-throughp...
 
Applications of Large Language Models in Materials Discovery and Design
Applications of Large Language Models in Materials Discovery and DesignApplications of Large Language Models in Materials Discovery and Design
Applications of Large Language Models in Materials Discovery and Design
 
An AI-driven closed-loop facility for materials synthesis
An AI-driven closed-loop facility for materials synthesisAn AI-driven closed-loop facility for materials synthesis
An AI-driven closed-loop facility for materials synthesis
 
Best practices for DuraMat software dissemination
Best practices for DuraMat software disseminationBest practices for DuraMat software dissemination
Best practices for DuraMat software dissemination
 
Best practices for DuraMat software dissemination
Best practices for DuraMat software disseminationBest practices for DuraMat software dissemination
Best practices for DuraMat software dissemination
 
Efficient methods for accurately calculating thermoelectric properties – elec...
Efficient methods for accurately calculating thermoelectric properties – elec...Efficient methods for accurately calculating thermoelectric properties – elec...
Efficient methods for accurately calculating thermoelectric properties – elec...
 
Natural Language Processing for Data Extraction and Synthesizability Predicti...
Natural Language Processing for Data Extraction and Synthesizability Predicti...Natural Language Processing for Data Extraction and Synthesizability Predicti...
Natural Language Processing for Data Extraction and Synthesizability Predicti...
 
Machine Learning for Catalyst Design
Machine Learning for Catalyst DesignMachine Learning for Catalyst Design
Machine Learning for Catalyst Design
 
Natural language processing for extracting synthesis recipes and applications...
Natural language processing for extracting synthesis recipes and applications...Natural language processing for extracting synthesis recipes and applications...
Natural language processing for extracting synthesis recipes and applications...
 
Accelerating New Materials Design with Supercomputing and Machine Learning
Accelerating New Materials Design with Supercomputing and Machine LearningAccelerating New Materials Design with Supercomputing and Machine Learning
Accelerating New Materials Design with Supercomputing and Machine Learning
 
DuraMat CO1 Central Data Resource: How it started, how it’s going …
DuraMat CO1 Central Data Resource: How it started, how it’s going …DuraMat CO1 Central Data Resource: How it started, how it’s going …
DuraMat CO1 Central Data Resource: How it started, how it’s going …
 
The Materials Project
The Materials ProjectThe Materials Project
The Materials Project
 
Evaluating Chemical Composition and Crystal Structure Representations using t...
Evaluating Chemical Composition and Crystal Structure Representations using t...Evaluating Chemical Composition and Crystal Structure Representations using t...
Evaluating Chemical Composition and Crystal Structure Representations using t...
 
Perspectives on chemical composition and crystal structure representations fr...
Perspectives on chemical composition and crystal structure representations fr...Perspectives on chemical composition and crystal structure representations fr...
Perspectives on chemical composition and crystal structure representations fr...
 
The Materials Project: Applications to energy storage and functional materia...
The Materials Project: Applications to energy storage and functional materia...The Materials Project: Applications to energy storage and functional materia...
The Materials Project: Applications to energy storage and functional materia...
 
Machine Learning Platform for Catalyst Design
Machine Learning Platform for Catalyst DesignMachine Learning Platform for Catalyst Design
Machine Learning Platform for Catalyst Design
 
Applications of Natural Language Processing to Materials Design
Applications of Natural Language Processing to Materials DesignApplications of Natural Language Processing to Materials Design
Applications of Natural Language Processing to Materials Design
 
Assessing Factors Underpinning PV Degradation through Data Analysis
Assessing Factors Underpinning PV Degradation through Data AnalysisAssessing Factors Underpinning PV Degradation through Data Analysis
Assessing Factors Underpinning PV Degradation through Data Analysis
 
The Status of ML Algorithms for Structure-property Relationships Using Matb...
The Status of ML Algorithms for Structure-property Relationships Using Matb...The Status of ML Algorithms for Structure-property Relationships Using Matb...
The Status of ML Algorithms for Structure-property Relationships Using Matb...
 
Progress Towards Leveraging Natural Language Processing for Collecting Experi...
Progress Towards Leveraging Natural Language Processing for Collecting Experi...Progress Towards Leveraging Natural Language Processing for Collecting Experi...
Progress Towards Leveraging Natural Language Processing for Collecting Experi...
 

Recently uploaded

Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b
Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43bNightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b
Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43bSérgio Sacani
 
Recombinant DNA technology (Immunological screening)
Recombinant DNA technology (Immunological screening)Recombinant DNA technology (Immunological screening)
Recombinant DNA technology (Immunological screening)PraveenaKalaiselvan1
 
Spermiogenesis or Spermateleosis or metamorphosis of spermatid
Spermiogenesis or Spermateleosis or metamorphosis of spermatidSpermiogenesis or Spermateleosis or metamorphosis of spermatid
Spermiogenesis or Spermateleosis or metamorphosis of spermatidSarthak Sekhar Mondal
 
Presentation Vikram Lander by Vedansh Gupta.pptx
Presentation Vikram Lander by Vedansh Gupta.pptxPresentation Vikram Lander by Vedansh Gupta.pptx
Presentation Vikram Lander by Vedansh Gupta.pptxgindu3009
 
VIRUSES structure and classification ppt by Dr.Prince C P
VIRUSES structure and classification ppt by Dr.Prince C PVIRUSES structure and classification ppt by Dr.Prince C P
VIRUSES structure and classification ppt by Dr.Prince C PPRINCE C P
 
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCR
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCRStunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCR
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCRDelhi Call girls
 
Formation of low mass protostars and their circumstellar disks
Formation of low mass protostars and their circumstellar disksFormation of low mass protostars and their circumstellar disks
Formation of low mass protostars and their circumstellar disksSérgio Sacani
 
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡anilsa9823
 
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...Sérgio Sacani
 
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...Sérgio Sacani
 
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...Labelling Requirements and Label Claims for Dietary Supplements and Recommend...
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...Lokesh Kothari
 
GBSN - Microbiology (Unit 1)
GBSN - Microbiology (Unit 1)GBSN - Microbiology (Unit 1)
GBSN - Microbiology (Unit 1)Areesha Ahmad
 
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls Agency
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls AgencyHire 💕 9907093804 Hooghly Call Girls Service Call Girls Agency
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls AgencySheetal Arora
 
Chromatin Structure | EUCHROMATIN | HETEROCHROMATIN
Chromatin Structure | EUCHROMATIN | HETEROCHROMATINChromatin Structure | EUCHROMATIN | HETEROCHROMATIN
Chromatin Structure | EUCHROMATIN | HETEROCHROMATINsankalpkumarsahoo174
 
GBSN - Biochemistry (Unit 1)
GBSN - Biochemistry (Unit 1)GBSN - Biochemistry (Unit 1)
GBSN - Biochemistry (Unit 1)Areesha Ahmad
 
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 b
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 bAsymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 b
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 bSérgio Sacani
 
Disentangling the origin of chemical differences using GHOST
Disentangling the origin of chemical differences using GHOSTDisentangling the origin of chemical differences using GHOST
Disentangling the origin of chemical differences using GHOSTSérgio Sacani
 
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptx
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptxUnlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptx
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptxanandsmhk
 
Forensic Biology & Its biological significance.pdf
Forensic Biology & Its biological significance.pdfForensic Biology & Its biological significance.pdf
Forensic Biology & Its biological significance.pdfrohankumarsinghrore1
 

Recently uploaded (20)

Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b
Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43bNightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b
Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b
 
Recombinant DNA technology (Immunological screening)
Recombinant DNA technology (Immunological screening)Recombinant DNA technology (Immunological screening)
Recombinant DNA technology (Immunological screening)
 
Spermiogenesis or Spermateleosis or metamorphosis of spermatid
Spermiogenesis or Spermateleosis or metamorphosis of spermatidSpermiogenesis or Spermateleosis or metamorphosis of spermatid
Spermiogenesis or Spermateleosis or metamorphosis of spermatid
 
Presentation Vikram Lander by Vedansh Gupta.pptx
Presentation Vikram Lander by Vedansh Gupta.pptxPresentation Vikram Lander by Vedansh Gupta.pptx
Presentation Vikram Lander by Vedansh Gupta.pptx
 
VIRUSES structure and classification ppt by Dr.Prince C P
VIRUSES structure and classification ppt by Dr.Prince C PVIRUSES structure and classification ppt by Dr.Prince C P
VIRUSES structure and classification ppt by Dr.Prince C P
 
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCR
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCRStunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCR
Stunning ➥8448380779▻ Call Girls In Panchshil Enclave Delhi NCR
 
Formation of low mass protostars and their circumstellar disks
Formation of low mass protostars and their circumstellar disksFormation of low mass protostars and their circumstellar disks
Formation of low mass protostars and their circumstellar disks
 
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡
CALL ON ➥8923113531 🔝Call Girls Kesar Bagh Lucknow best Night Fun service 🪡
 
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...
All-domain Anomaly Resolution Office U.S. Department of Defense (U) Case: “Eg...
 
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...
Discovery of an Accretion Streamer and a Slow Wide-angle Outflow around FUOri...
 
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...Labelling Requirements and Label Claims for Dietary Supplements and Recommend...
Labelling Requirements and Label Claims for Dietary Supplements and Recommend...
 
GBSN - Microbiology (Unit 1)
GBSN - Microbiology (Unit 1)GBSN - Microbiology (Unit 1)
GBSN - Microbiology (Unit 1)
 
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls Agency
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls AgencyHire 💕 9907093804 Hooghly Call Girls Service Call Girls Agency
Hire 💕 9907093804 Hooghly Call Girls Service Call Girls Agency
 
Chromatin Structure | EUCHROMATIN | HETEROCHROMATIN
Chromatin Structure | EUCHROMATIN | HETEROCHROMATINChromatin Structure | EUCHROMATIN | HETEROCHROMATIN
Chromatin Structure | EUCHROMATIN | HETEROCHROMATIN
 
GBSN - Biochemistry (Unit 1)
GBSN - Biochemistry (Unit 1)GBSN - Biochemistry (Unit 1)
GBSN - Biochemistry (Unit 1)
 
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 b
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 bAsymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 b
Asymmetry in the atmosphere of the ultra-hot Jupiter WASP-76 b
 
Disentangling the origin of chemical differences using GHOST
Disentangling the origin of chemical differences using GHOSTDisentangling the origin of chemical differences using GHOST
Disentangling the origin of chemical differences using GHOST
 
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptx
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptxUnlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptx
Unlocking the Potential: Deep dive into ocean of Ceramic Magnets.pptx
 
Forensic Biology & Its biological significance.pdf
Forensic Biology & Its biological significance.pdfForensic Biology & Its biological significance.pdf
Forensic Biology & Its biological significance.pdf
 
CELL -Structural and Functional unit of life.pdf
CELL -Structural and Functional unit of life.pdfCELL -Structural and Functional unit of life.pdf
CELL -Structural and Functional unit of life.pdf
 

The Materials Project: overview and infrastructure

  • 1. The Materials Project Overview and infrastructure Anubhav Jain, Berkeley LAB MAVRL Workshop, Nov 2014
  • 2. ① Introduction to the Materials Project ② Overview of computational infrastructure 2
  • 3. 3 • mostly DFT (for now) • mostly inorganics (for now)
  • 4. Compounds Total Energies Optimized Structures Band Structures Elastic Tensor Defects today ~60,000 ✔ ✔ ~50% ~1000 (soon) ~100 (soon) near – term ~60,000 ✔ ✔ ✔ >5000 >500 medium – term 90,000 + (all of ICSD plus many predictions) ✔ ✔ ✔ common compounds common compounds
  • 5. ¡ Search/explore DFT data on materials § many people seem to use it get optimized POSCARs ¡ Make interactive phase diagrams ¡ Make interactive Pourbaix diagrams (E-pH) ¡ Calculate reaction energies, compare w/expt ¡ Predict structures of new compositions ¡ Explore Li ion battery calculation data ¡ Edit crystals
  • 6. 6
  • 7. M. Meinert, M.P. Geisler, Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure, J. Magn. Magn. Mater. 341 (2013) 72–74. J. Rustad, Density functional calculations of the enthalpies of formation of rare-­‐earth orthophosphates, Am. Mineral. 97 (2012) 791–799. M. Fondell, T.J. Jacobsson, M. Boman, T. Edvinsson, Optical quantum confinement in low dimensional hematite, J. Mater. Chem. A. 2 (2014) 3352.
  • 8. K. He, Y. Zhou, P. Gao, L. Wang, N. Pereira, G.G. Amatucci, et al., Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-­‐Ion Batteries., ACS Nano. 8 (2014) 7251–9. M.M. Doeff, J. Cabana, M. Shirpour, Titanate Anodes for Sodium Ion Batteries, J. Inorg. Organomet. Polym. Mater. 24 (2013) 5–14.
  • 10. ! Materials Project team Any materials researcher
  • 11. ① Introduction to the Materials Project ② Overview of computational infrastructure 11
  • 12. The web site is only the tip of the iceberg… pymatgen FireWorks REST API custodian MPWorks MPEnv rubicon
  • 13.
  • 14. We’ve developed several broadly useful software packages for the community • All codes are under 3 years old – but they are already used worldwide with healthy user communities and outside contributors/testers (physics/materials science) (general workflows / supercomputers) + custodian, pymatgen-db, MPWorks, MPEnv, materialsapi
  • 15. Hierarchical design of codebases keeps infrastructure nimble to changes WORKFLOW CODE CHEMISTRY CODE
  • 16. Many types of use cases FireWorks pymatgen custodian MPWorks Crystal workflows FireWorks pymatgen custodian rubicon (private) Molecule workflows pymatgen FireWorks external MAST, MaterialsHub external Berlin ML, JGI, MoDeNa
  • 17. These codes are open-source • Whatever we develop can be used and extended by the community – http://www.github.com/materialsproject
  • 18. The infrastructure allows us to be collaborative and scale beyond ourselves Code Paper Code Paper Code Paper Code Paper Paper Paper Paper Paper Paper Paper vs. Paper
  • 19. The rest of this workshop • Explains the software tools in more detail • Workshop enough to get you started, but will not make you an expert • The only way to learn is to try it, read the manuals, and ask questions, e.g.: – https://groups.google.com/forum/#!forum/matproj-develop – https://groups.google.com/forum/#!forum/pymatgen • And finally …
  • 20. Have faith that investing in learning is a good use of your time! (unless you plan to rePre in the next year, think of your long-­‐term goals)
  • 21. Thanks! Berkeley Lab (Univ of California) Mail - [Matgen] Pourbaix Di... https://mail.google.com/mail/u/0/?ui=2&ik=19a06e26c2&view... Kristin Persson <kapersson@lbl.gov> H H He B Be C Li N Li Be B C N O F Ne 1.381 Al 1.391 Cl Mg Na P S Si Na Mg Al Si P S Cl Ar 1.657 As Br Ca Co Cr Cu Fe Ga Ge K Mn Ni Sc Se Ti V Zn K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Ag 1.809 Cd I In Mo Nb Pd Rb Rh Ru Sb Sn Sr Tc Te Y Zr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe [Matgen] Pourbaix 1.779 Diagrams on the Materials Project 4 messages Au Bi support@materialsproject.org <support@materialsproject.org> Wed, Oct 2, 2013 at 2:41 PM Reply-To: matgen@nersc.gov To: matgen@nersc.gov Hf Hg Ir Os Pb Pt Re Ta Tl W Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 1.864 Dy Er Eu Gd Ho Lu Tb Tm Yb Pourbaix 4 Diagrams on the Materials Project Today, app. Pourbaix 2 we are excited to announce the release of the Pourbaix diagram diagrams are solid-aqueous phase diagrams as a function of pH, standard hydrogen potential and composition that can be used to E Ef (eV) 0 -2 -4 L B1|B Z X|Q F P1 Z|L P Wave Vector 1.932 Rf Db Sg Bh Hs Mt Ce Nd Np Pr Pa Sm Pu Th U 1 of 4 10/3/13 6:48 PM Ba Cs Cs Ba La La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr 2.281 2.087 2.016 1.409 1.837 1.871 2.097 1.767 1.782 1.81 2.476 1.672 2.056 2.033 2.061 1.815 1.776 2.074 1.781 0.971 1.937 1.928 2.055 1.978 2.002 1.936 2.058 2.191 1.383 1.948 1.658 1.806 1.942 1.482 1.652 1.958 2.141 1.748 2.085 1.712 2.104 2.083 1.89 2.246 1.95 2.08 2.268 1.935 1.917 1.917 1.753 1.944 1.884 1.88 1.628 2.09 1.983 1.989 1.931 2.163 1.91 1.99 2.165 1.84 2.082 2.015 2.092 1.824 1.947 2.06 1.876 1.749 1.993 Materials Project and MAVRL teams, along with worldwide collaborators!