1) The MaX Centre of Excellence aims to enable high-throughput materials design through automated simulations and tracking of provenance using the AiiDA platform. 2) AiiDA and the Materials Cloud platform allow over 10,000 simulations per day by automating workflows, tracking provenance to ensure reproducibility, and sharing data according to FAIR principles. 3) Potential areas for collaboration with EOSC include integrating AiiDA Lab and the Materials Cloud Archive, developing standardized workflows as services, and providing authentication and authorization through B2ACCESS and EGI Check-In.

1. Pathways for EOSC-hub and MaX collaboration
A platform for reproducible science with full provenance
Giovanni Pizzi
giovanni.pizzi@epfl.ch
Theory and Simulation of Materials, EPFL Lausanne

2. The MaX European Centre of Excellence
Materials design at the Exascale
Partners
14 partners with unique expertise in:
• Materials Science (CEA, CNR, EPFL, ETHZ, FZ Jülich, ICN2, SISSA)
• Software development and code validation
(AiiDA, BigDFT, CP2K, Fleur, Quantum ESPRESSO, SIESTA, Yambo)
• HPC (5 TIER-0 HPC Centres: BSC, CEA, CINECA, CSCS, JSC)
• Technology (ARM, E4)
• Communication & Outreach (ICTP, Psi-K, CECAM, UGent, TRUST-IT)
Key-Actions
• Restructure MaX codes towards exascale and extreme scaling performance
• Co-design activities for HPC architectures
• Develop broader ecosystem enabling the convergence of HPC, HTC and HPDA (WP5)
• Widen the access to codes and foster transfer of know-how to user communities
Domains of interest
• High-Performance Computing (HPC)
• High-Throughput Computing (HTC)
• High-Performance Data Analytics (HPDA)
http://www.max-centre.eu

3. Leverage supercomputers to compute
and predict materials’properties
In our context, high-throughput means
“10’000+ HPC simulations per day”
Scientific aim: Compute properties for all
of them (and even new, invented ones)
and discover novel functional materials

4. How to manage data, simulations and their provenance?
IS THERE A REPRODUCIBILITY CRISIS?
Nature 533
452–454 (2016)

5. How to manage data, simulations and their provenance?
IS THERE A REPRODUCIBILITY CRISIS?
Nature 533
452–454 (2016)
We need a tool to help us
automate research, organise it,
store provenance guaranteeing reproducibility,
then analyze results,
and finally share them and collaborate

6. MaX Centre of Excellence:
AiiDA and Materials Cloud
The challenges we address
• Allow high-throughput research (10’000+ simulations/day);
automate simulations, automatically track provenance
• Share simulations according to the FAIR principles
and beyond, guaranteeing reproducibility
• Encode scientists’knowledge in automated workflows
(scientific know-how, numerical parameters,
choice of data to preserve and share)
• Provide advanced data analytics tools
• Provide HPC resources as services in an easy, accessible
way to anybody, via simple interfaces

7. MaX Centre of Excellence:
AiiDA and Materials Cloud
Data provenance: Directed Acyclic Graphs
G. Pizzi et al.,
Comp. Mat. Sci. 111, 218-230 (2016)
http://www.aiida.net
MIT license (open source)
Developed since 2013
Used in production from many
scientific research projects

8. “Simple”graphs of workflows for a single material
KpointsData (216283)
(372 kpts)
MatdynCalculation (216285)
FINISHED
kpoints
BandsData (216385)
'Phonon bands'
output_phonon_bands
FolderData (216383)
retrieved
RemoteData (216320)
remote_folder
ParameterData (216384)
output_parameters
Code (209961)
'matdyn-5.1.2-module'
code
ForceconstantsData (216273)
parent_calc_folder
ParameterData (216284)
parameters
ParameterData (216282)
settings
Q2rCalculation (215983)
FINISHED
force_constants
FolderData (215981)
parent_calc_folder
Code (209960)
'q2r-5.1.2-module'
code
ParameterData (215982)
parameters
InlineCalculation (215980)
recollect_qpoints_inline()
retrieved
FolderData (215920)
retrieved_6
FolderData (215976)
retrieved_7
FolderData (215978)
retrieved_4
FolderData (215797)
retrieved_5
FolderData (215848)
retrieved_2
FolderData (215924)
retrieved_3
FolderData (215831)
retrieved_0
FolderData (215912)
retrieved_1
FolderData (215895)
retrieved_8
FolderData (215829)
retrieved_9
FolderData (215252)
initial_folder
InlineCalculation (215309)
distribute_qpoints_inline()
retrieved
PhCalculation (215430)
FINISHED
retrieved
PhCalculation (215433)
FINISHED
retrieved
PhCalculation (215526)
FINISHED
retrieved
PhCalculation (215427)
FINISHED
retrieved
PhCalculation (215520)
FINISHED
retrieved
PhCalculation (215523)
FINISHED
retrieved
PhCalculation (215517)
FINISHED
retrieved
PhCalculation (215514)
FINISHED
retrieved
PhCalculation (215436)
FINISHED
retrieved
PhCalculation (215529)
FINISHED
retrieved
PhCalculation (215224)
FINISHED
retrieved
ParameterData (215428)
settings
RemoteData (214841)
parent_calc_folder parent_calc_folderparent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder
parent_calc_folder
Code (209959)
'ph-5.1.2-module'
code codecode code code code code code code code
code
ParameterData (215429)
parameters
KpointsData (215312)
(1 kpts)
qpoints
ParameterData (215431)
settings
ParameterData (215432)
parameters
KpointsData (215313)
(1 kpts)
qpoints
ParameterData (215524)
settings
ParameterData (215525)
parameters
KpointsData (215310)
(1 kpts)
qpoints
KpointsData (215311)
(1 kpts)
qpoints
ParameterData (215426)
parameters
ParameterData (215425)
settings
ParameterData (215518)
settings
ParameterData (215519)
parameters
KpointsData (215316)
(1 kpts)
qpoints
ParameterData (215521)
settings
ParameterData (215522)
parameters
KpointsData (215317)
(1 kpts)
qpoints
ParameterData (215516)
parameters
ParameterData (215515)
settings
KpointsData (215314)
(1 kpts)
qpoints
ParameterData (215512)
settings
ParameterData (215513)
parameters
KpointsData (215315)
(1 kpts)
qpoints
KpointsData (215318)
(1 kpts)
qpoints
ParameterData (215435)
parameters
ParameterData (215434)
settings
ParameterData (215527)
settings
ParameterData (215528)
parameters
KpointsData (215319)
(1 kpts)
qpoints
ParameterData (215223)
parameters
ParameterData (215222)
settings
KpointsData (214808)
4x4x4 (+0.0,0.0,0.0)
qpoints
PwCalculation (214830)
scf FINISHED
remote_folder
qpoint_6 qpoint_7qpoint_4 qpoint_5 qpoint_2 qpoint_3 qpoint_0 qpoint_1 qpoint_8 qpoint_9
Code (139993)
'pw-5.1.2-module'
code
UpfData (1658)
pseudo_O
UpfData (1660)
pseudo_Ti
ParameterData (214828)
parameters
ParameterData (214829)
settings
KpointsData (214807)
6x6x6 (+0.0,0.0,0.0)
kpoints
UpfData (1905)
pseudo_Ba
StructureData (214814)
BaO3Ti
structure
structure
Phonon dispersion
(atom oscillations around
equilibrium positions:
thermal transport,
electronic mobility, …)
Molecular dynamics of
Lithium in a solid
electrolyte
(Discover novel, safe and
efficient electrolytes for Li-
batteries)
Elastic constants
(response of materials to
stresses and deformations)

9. Graphical representation of an AiiDA
database of calculations and workflows
of DFT band structure and Wannier functions

10. MaX Centre of Excellence:
AiiDA and Materials Cloud
An ecosystem of plugins
https://aiidateam.github.io/aiida-registry/
34 plugin entries for Materials Science,
supporting 65 codes, 62 workflows, …

11. MaX Centre of Excellence:
AiiDA and Materials Cloud
Open Science Platform: AiiDA + Materials Cloud
https://www.materialscloud.org
Online since February 2018
Cloud dissemination platform for FAIR data sharing
and more (cloud simulation and data generation platform)
+ + …

12. MaX Centre of Excellence:
AiiDA and Materials Cloud
Open and FAIR data sharing: Archive, Discover, Explore
Direct links
to Discover &
Explore
DOIs
assigned
FAIRsharing.org
re3data.org
+
Recommended
data repository
by Nature’s
journal
Scientific Data

13. MaX Centre of Excellence:
AiiDA and Materials Cloud
DISCOVER (CURATED DATA) & EXPLORE (RAW DATA)
UUID links to jump to the
provenance graph in the
EXPLORE section
DISCOVER EXPLORE
Browse the full AiiDA
provenance graph
(inputs, outputs, …) at any
level

14. WORK: AiiDA Lab (submission)
• Our cloud data generation platform and data analysis platform
• Based on AiiDA + Jupyter + App Mode

15. WORK: AiiDA Lab (submission)
• Our cloud data generation platform and data analysis platform
• Based on AiiDA + Jupyter + App Mode
Graph generated by the previous run

16. MaX Centre of Excellence:
AiiDA and Materials Cloud
WORK: AiiDA Lab

17. MaX Centre of Excellence:
AiiDA and Materials Cloud
Possible integration/collaboration points
• Integration plans
• AiiDA Lab
• Deployment with kubernetes for autoscaling using EOSC
services
• Integration fo Authentication and Authorization with
B2ACCESS and/or EGI Check-In
• Registration of AiiDA Lab as a service on EOSC
• Development and deployment of“turn-key”workflows for the materials
science community as the“services”
• Archive
• Migration of the Materials Cloud Archive to Invenio v3 or
EUDAT’s B2SHARE, still deployed on our premises
• Integration in EUDAT’s B2FIND

18. MaX Centre of Excellence:
AiiDA and Materials Cloud
Possible integration/collaboration points
• Integration plans
• AiiDA Lab
• Deployment with kubernetes for autoscaling using EOSC
services
• Integration fo Authentication and Authorization with
B2ACCESS and/or EGI Check-In
• Registration of AiiDA Lab as a service on EOSC
• Development and deployment of“turn-key”workflows for the materials
science community as the“services”
• Archive
• Migration of the Materials Cloud Archive to Invenio v3 or
EUDAT’s B2SHARE, still deployed on our premises
• Integration in EUDAT’s B2FIND
EGICheck-in:
scheduled
W
orkin
progress
Scheduled
W
orkin
progress
Scheduled
B2ACCESS:
done

19. MaX Centre of Excellence:
AiiDA and Materials Cloud
Acknowledgements: The AiiDA and Materials Cloud teams
Giovanni
Pizzi
(EPFL)
Boris
Kozinsky
(BOSCH)
Martin
Uhrin
(EPFL)
Spyros
Zoupanos
(EPFL)
Nicola
Marzari
(EPFL)
Snehal P.
Kumbhar
(EPFL)
Leonid
Kahle
(EPFL)
Sebastiaan
P. Huber
(EPFL)
Marco
Borelli
(EPFL)
Elsa
Passaro
(EPFL)
Thomas
Schulthess
(ETHZ,CSCS)
Leopold
Talirz
(EPFL)
Joost
VandeVondele
(ETHZ,CSCS)
Aliaksandr
Yakutovich
(EPFL)
Contributors for the 25+ plugins
Contributors to aiida_core and former team members — Valentin Bersier, Jocelyn Boullier, Jens
Broeder, Andrea Cepellotti, Fernando Gargiulo, Dominik Gresch, Rico Häuselmann, Eric Hontz,
Christoph Koch, Espen Flage-Larsen, Andrius Merkys, Nicolas Mounet, Tiziano Müller, Riccardo
Sabatini, Ole Schütt, Phillippe Schwaller
Berend
Smit
(EPFL)
Casper W.
Andersen
(EPFL)

20. MaX Centre of Excellence:
AiiDA and Materials Cloud
Acknowledgements and funding
H2020 Centre of Excellence“MaX”
SNSF NCCR“MARVEL”
Swissuniversities P-5“Materials Cloud”
Discovery of new materials via simulations
and dissemination of curated data
Scaling towards exascale machines and
high-throughput efficiency
Scaling the web platform, extending to more
disciplines
Moreover:
H2020 Marketplace
Providing data and simulation services in a EU
Marketplace platform for industry
H2020 Intersect
Develop AiiDA workflows to compute transport
properties of materials

21. MaX Centre of Excellence:
AiiDA and Materials Cloud
Conclusions
• Open Science Platform for computational materials science: the
MaX tool to converge HPC, HTC and HPDA
• Guarantee reproducibility + FAIR sharing of data with their
provenance
• Define and run scientific workflows for materials and provide
data analytics tools
• Provide HPC workflows as a service
+
MaX can bring services to EOSC to streamline access to HPC

22. Contacts
Materials Cloud: http://www.materialscloud.org
- AiiDA Lab: http://aiidalab.materialscloud.org
- Archive: http://archive.materialscloud.org
@aiidateamhttps://www.facebook.com/aiidateam
Website: http://www.aiida.net
Docs: http://aiida-core.readthedocs.io
Git repo: https://github.com/aiidateam/aiida_core/
Plugin registry: http://aiidateam.github.io/aiida-registry
Quantum Mobile: http://www.materialscloud.org/work/
quantum-mobile
Website: http://www.max-centre.eu
@max_center2https://www.linkedin.com/company/max-center