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Licence and citation

ace-jax

ace-jax has the MIT licence.

ace-jax-coupling

ace-jax needs ace-jax-coupling. This compiled library calculates the symmetry-adapted coupling coefficients when ace-jax builds a basis. Its code, and the library that it compiles (EquivariantTensors.jl), have the MIT licence.

The Julia ahead-of-time compiler compiles the binary wheels. The wheels also contain the Julia runtime and the shared libraries that it loads. Each of these has its own licence:

  • MIT, BSD-2-Clause, BSD-3-Clause, ISC, Zlib;
  • LGPL-2.1-or-later and LGPL-3.0-or-later. Each LGPL library is a separate shared library that you can replace.
  • the GCC runtime: GPL-3.0-or-later with the GCC Runtime Library Exception.

The wheels contain no GPL-only code. All components, with their versions and licences, are listed in THIRD_PARTY_NOTICES.md, and the summary is in the wheel's LICENSE.

Tutorial data

  • si_tiny_train.xyz is part of the ace-jax test fixtures.
  • The CrMnFeCoNi subsets in docs/user/tutorials/data/cantor/ have labels from the MACE-MH-1 foundation model. The data have the MIT licence. The MACE-MH-1 weights are not included; they have the Academic Software License. The README.md in the same directory gives the provenance.

Credits

ace-jax uses the ACE software of ACEsuit:

  • its models follow ACEpotentials.jl;
  • its fits give the same results as ACEfit;
  • its coupling coefficients come from EquivariantTensors.jl.

The PACE evaluator follows pacemaker and ML-PACE. LAMMPS deployment uses lammps-jax.

Citing

If you use ace-jax in published work, cite the atomic cluster expansion and its ACEpotentials implementation. ace-jax uses the same models and fits:

  • R. Drautz, "Atomic cluster expansion for accurate and transferable interatomic potentials", Phys. Rev. B 99, 014104 (2019).
  • W. C. Witt et al., "ACEpotentials.jl: A Julia implementation of the atomic cluster expansion", J. Chem. Phys. 159, 164101 (2023).

If you use POPS uncertainty (--uq pops), also cite T. D. Swinburne and D. Perez, arXiv:2402.01810.

When a citation for ace-jax is available, it will be on this page.