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

Type: string[ ]
Usage: ATOMS {KIND 1} {KIND 2} .. {KIND N}

Description: 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.

Mentions: ⭐Atomic Cluster Expansion (ACE)

[Edit on GitHub]

POT_FILE_NAME

Type: string
Default: test.yaml
Aliases: PARMFILE
Usage: POT_FILE_NAME {FILENAME}

Description: Specifies the filename that contains the ACE potential parameters.

Mentions: ⭐Atomic Cluster Expansion (ACE)

[Edit on GitHub]