Atomic Cluster Expansion (ACE) interatomic potentials for the Au-Cu binary system, one per exchange-correlation functional, trained on the thermoatoms/CuAu DFT dataset. Suitable for molecular dynamics of Cu, Au, and Cu-Au alloys, including free energy and phase diagram calculations.

file	functional	trained on dataset config
`AuCu_LDA.yace`	LDA	`lda`
`AuCu_GGA.yace`	GGA (PBE)	`pbe`
`AuCu_R2SCAN.yace`	r2SCAN	`r2scan`

Usage

The .yace files are production ACE potentials for LAMMPS (requires the ML-PACE package):

pair_style pace
pair_coeff * * AuCu_GGA.yace Au Cu

The element names in pair_coeff map your LAMMPS atom types to potential species. From ASE, use the potentials through the LAMMPS calculator interfaces.

Download a single file:

python

from huggingface_hub import hf_hub_download

path = hf_hub_download("thermoatoms/CuAu-ACE", "AuCu_GGA.yace")

Fitting details

Fitted with pacemaker: 1000 functions per element, outer cutoff 6.2 Å, linear plus Finnis-Sinclair output layer (two densities). Training followed the body-ordered ladder scheme, with structures exponentially weighted by their distance from the training-data convex hull and a 10 % relative force weight. Core repulsion is handled by smoothly switching to a ZBL potential at 1.5-1.7 Å.

Citation

If you use these potentials, please cite:

bibtex

@misc{Menon2026,
      title={Computing binary alloy phase diagrams with explicit configurational and vibrational entropy},
      author={Sarath Menon and Marvin Poul and Tilmann Hickel and Jörg Neugebauer and Ralf Drautz},
      year={2026},
      eprint={2607.14795},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci},
      url={https://arxiv.org/abs/2607.14795},
}