gaussian-approximation-potential

There are 0 repository under gaussian-approximation-potential topic.

/ AL4GAP_JCP
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
vasp active-learning density-functional-theory gaussian-approximation-potential lammps molten-salt opls quip scan-xc high-performance-computing
Language:Python 8

/ AL4GAP_JCP