NNP

References: Behler2007, Behler2011, Schran2020, Schran2020b

This section contains all information to run a Neural Network Potential (NNP) calculation. [Edit on GitHub]

Subsections

• BIAS
• MODEL
• PRINT

Keywords

• NNP_INPUT_FILE_NAME

• SCALE_FILE_NAME

Keyword descriptions

NNP_INPUT_FILE_NAME: string = input.nn

File containing the input information for the setup of the NNP (n2p2/RuNNer format). [Edit on GitHub]

SCALE_FILE_NAME: string = scaling.data

File containing the scaling information for the symmetry functions of the NNP. [Edit on GitHub]