Community and Meetings

ACE Slack

Follow community discussions on ACE at the ACE slack workspace. Please write to the maintainers to get an invitation.

ACE Seminars

Virtual seminars (zoom) around ACE and related methods are organised roughly every two weeks:

  • Wednesdays, typically every two weeks

  • 15:30 UTC, currently 8:30 PDT, 9:30 MDT, 10:30 CDT, 11:30 EDT, 16:30 BST, 17:30 CEST

  • https://ruhr-uni-bochum.zoom.us/j/95754411387?pwd=dkhWVjZwRjQxL09iRTJLa0xKdGF2Zz09

Upcoming seminars

29 June: Sergey Pozdnyakov: Degenerate structures in atomistic ML, and how they can affect the performance of your model, Jigyasa Nigam: Bridging atom centered representations and message passing ML schemes

13 July: Max Veit: Dielectric properties of BaTiO3 from an integrated machine-learning model, Lorenzo Gigli: Structural phases and thermodynamics of BaTiO3 from an integrated machine learning model

Past seminars 2022

15 June: Martin Uhrin: Through the eyes of a descriptor: Constructing complete, invertible descriptions of atomic environments (edited)

1 June: Gus Hart: Some best practices for building MLIPs: Kpoints and active learning strategies

18 May: Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm: A unified understanding of equivariant interatomic potentials

4 May: Matteo Rinaldi: Magnetic ACE: parameterization for iron

20 April: Boris Kozinsky:

6 April: Antoine Kraych: ACE for defects in tungsten

23 March: Minaam Qamar: ACE for carbon: parameterization and application

9 March: Claudio Zeni: On the extrapolation of high-dimensional machine learning potentials

23 February: Aidan Thompson (SANDIA): SNAP and beyond: Machine Learning Interatomic Potentials in LAMMPS; and James Goff (SANDIA): Training ACE Potentials using LAMMPS and FitSNAP

9 February: Anton Bochkarev (Ruhr-University Bochum): Non-linear Atomic Cluster Expansion and its Parameterization

26 January: Cas van der Oord (University of Cambridge): Determining the TiAl phase diagram using Nested Sampling and ACE HAL (Hyperactive Learning)

18 January: Youssef Marzouk (MIT): Some (early) thoughts on uncertainty quantification and Bayesian inference in molecular modeling

Past Seminars 2021

8 December: Christoph Ortner (University of British Columbia): A General and Flexible Implementation of the Atomic Cluster Expansion

10 November: Ralf Drautz (Ruhr-University Bochum): Atomic cluster expansion, basics and applications

27 October: Michele Ceriotti (EPFL): Prediction of electronic-structure-related properties

13 October: Risi Kondor (The University of Chicago): A birds-eye view on equivariant neural networks

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