Carbon GAP 20

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