# ACE

References: Drautz2019, Lysogorskiy2021, Bochkarev2024

This section specifies the input parameters for Atomic Cluster Expansion type. Mainly intended for accurate representation of potential energy surfaces. Requires linking with ACE library from https://github.com/ICAMS/lammps-user-pace . [Edit on GitHub]

## Keywords

- ATOMS

- POT_FILE_NAME

## Keyword descriptions

ATOMS: string[ ]

  Usage: ATOMS {KIND 1} {KIND 2} .. {KIND N}

  Mentions: ⭐Atomic Cluster Expansion (ACE)

  Defines the atomic species. Provide a list of each element, making sure that the mapping from the ATOMS list to ACE atom types is correct. [Edit on GitHub]

POT_FILE_NAME: string = test.yaml

  Aliases: PARMFILE

  Usage: POT_FILE_NAME {FILENAME}

  Mentions: ⭐Atomic Cluster Expansion (ACE)

  Specifies the filename that contains the ACE potential parameters. [Edit on GitHub]