Carbon GAP 20


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Dataset
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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
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