Section NEQUIP

• This section specifies the input parameters for NEQUIP potential type based on equivariant neural networks with message passing. Requires linking with libtorch library from https://pytorch.org/cppdocs/installing.html .

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / NEQUIP

• This section cannot be repeated.

• This section cites the following reference: [Batzner2022]

• Subsections

  • none

• Keywords

  • ATOMS
  • PARM_FILE_NAME
  • UNIT_CELL
  • UNIT_COORDS
  • UNIT_ENERGY
  • UNIT_FORCES

• Keyword descriptions

  ATOMS
  	ATOMS {Word} ...
  	Defines the atomic kinds involved in the NEQUIP potential. Provide a list of each element, making sure that the mapping from the ATOMS list to NequIP atom types is correct. This mapping should also be consistent for the atomic coordinates as specified in the sections COORDS or TOPOLOGY.
  	This keyword cannot be repeated and it expects a list of words.

  PARM_FILE_NAME
  	PARM_FILE_NAME {String}
  	Specifies the filename that contains the NEQUIP model.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: model.pth
  	Alias names for this keyword: PARMFILE

  UNIT_CELL
  	UNIT_CELL {Word}
  	Units of the cell vectors in the NEQUIP model.pth file.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: angstrom

  UNIT_COORDS
  	UNIT_COORDS {Word}
  	Units of coordinates in the NEQUIP model.pth file.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: angstrom

  UNIT_ENERGY
  	UNIT_ENERGY {Word}
  	Units of energy in the NEQUIP model.pth file.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: hartree

  UNIT_FORCES
  	UNIT_FORCES {Word}
  	Units of the forces in the NEQUIP model.pth file.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: hartree/bohr