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gracemaker#

gracemaker is a tool for fitting interatomic potentials in a general non-linear Graph Atomic Cluster Expansion (GRACE) form.

Project GRACEmaker is a heavily modified and in large parts rewritten version of the PACEmaker software geared towards support for multi-component materials and graph architectures.

Series of ACE models#

Series of ACE models

Features#

  • Support for multi-component material systems with unlimited number of interacting elements.
  • Extension of the local ACE models to also include semi-local interactions (a.k.a. message passing).

  • Line of models targeting various performance/complexity regimes and hardware:

    • GRACE/FS: Fast, mildly non-linear local model with standalone C++ implementation enabling efficient multi-CPU parallelization using MPI in LAMMPS. Intended for large-scale simulations of systems containing up to several million atoms.

    • GRACE-1L: Local, non-linear model with improved accuracy intended to run on GPU. Utilizes TensorFlow library to run simulations in LAMMPS or in python and supports multi-GPU parallelization. Suitable for modeling both small systems and large-scale simulations of hundreds of thousands of atoms.

    • GRACE-2L: Semi-local, non-linear model offering state-of-the-art accuracy. Utilizes TensorFlow library to run simulations in LAMMPS or in python. Best applied for simulating molecular systems and materials with up to tens of thousand of atoms.

What's next ?#

Documentation#

Please use the navigation bar on the left to explore documentation

License#

This code and the foundation models are distributed under the Academic Software License.

Citation#

Please cite following papers if you use GRACEmkaer in your work:

BibTeX (click to expand) 
@article{PhysRevX.14.021036,
  title = {Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing},
  author = {Bochkarev, Anton and Lysogorskiy, Yury and Drautz, Ralf},
  journal = {Phys. Rev. X},
  volume = {14},
  issue = {2},
  pages = {021036},
  numpages = {28},
  year = {2024},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevX.14.021036},
  url = {https://link.aps.org/doi/10.1103/PhysRevX.14.021036}
}