Carbon GAP 20
Repository URI
Repository DOI
Change log
Authors
Csanyi, Gabor https://orcid.org/0000-0002-8180-2034
Description
The data contains the Gaussian Approximation Potential (GAP) interatomic potential for carbon. Also contains the DFT training data that the potential was fit to.
The folder "Carbon_GAP_20.tgz" contains the following folders and files.
Carbon_GAP_20 -> Folder containing the XML files for the GAP-20 machine learning Carbon model Carbon_Training_Set_Total.xyz -> All of the training data generated in the construction of GAP-20 (approximately 17,000 configurations) Carbon_GAP_20_Training_Set.xyz -> The selection of training configurations used to fit GAP-20 r6_innercut.xml -> XML file containing the semianalytical 2b potential Example_Job -> Example job files for running a GAP-20 simulation in LAMMPS.
Version
Software / Usage instructions
this needs the QUIP software github.com/libAtoms/QUIP
Keywords
DFT, GAP