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]