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Hands-on Workshop: Construction and Deconstructi ... (No replies)

2 years ago
drautz 2 years ago

Hands-on Workshop: Construction and Deconstruction of interatomic Potentials

Machine learning interatomic potentials exceed the accuracy and transferability of classical potentials. But machine learning potentials are also more complex than classical potentials and can fail more dramatically. Our workshop will have two parts. Tutorials will introduce the participants to state of the art interatomic potentials and present software and strategies for their parameterization. In parallel, in a hackathon participants will develop and implement workflows and code for developing (constructing) and testing (deconstructing) interatomic potentials. The tests will include simple sanity checks, for example, to ensure mechanical stability of the ground state, and more complex simulation protocols that estimate the melting temperature. Participants will be encouraged to implement their own development strategies and validation tests. The workflow management software Pyiron will facilitate the rapid implementation of the tests. We will suggest some of our own interatomic potentials for testing but participants are welcome to deconstruct their favourite LAMMPS-compatible potential.

POTENTIALS collaboration and Scientific Network: Assessment of Atomistic Simulations. The workshop is organized as part of the POTENTIALS collaboration with PIs Karsten Albe, Jörg Behler, Ralf Drautz, Matous Mrovec, Jörg Neugbauer, Jochen Rohrer, Alexander Stukowski in collaboration with the scientific network "Assessment of Atomistic Simulations" headed by Yury Lysogorskiy with funding from the German Science Foundation (DFG).

Dates: 18 October (arrival) - 22 October (departure) 2022

Location: Castle Reisensburg close to the city of Ulm in Germany (in German: https://www.uni-ulm.de/en/einrichtungen/reisensburg/ and https://de.wikipedia.org/wiki/Schloss_Reisensburg)

Conference fee: 200€, includes accommodation in single room and meals

Registration: Please register by email to [email protected] and clearly state your name and affiliation. Please also include 1-2 sentences on your background, programming experience and motivation for participating as well as dietary requirements. Participation is limited to 40. Registration is open until 3 October and we will confirm your participation within a few days.


18 October: Arrival

19 October: Day 1


- Introduction and welcome

- Initial discussion on hackathon structure

- Short tutorials: Pyiron

- Two minute presentations of ideas for tests by participants and organizers

- Setting up computers/connections, etc.


- Start work on hackathon

- Short tutorials: Overview of interatomic potentials, Pacemaker


- Hackathon and open discussions continue after dinner

20 October: Day 2

Morning and afternoon:

- Hackathon with open discussions and short tutorials (Tensorflow, LAMMPS, Calphy,...) mixed in


- Scientific Network: Assessment of Atomistic Simulations

21 October: Day 3


- Hackathon wrap up

- Preparation of Jupyter book


- Presentation of tests by participants


- Get together and open discussions

22 October: Departure

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Ab initio (from electronic structure) calculation of complex processes in materials