GitHub / pythonpanda2 / AL4GAP_JCP
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
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License: mit
Language: Python
Size: 19.6 MB
Dependencies parsed at: Pending
Created at: about 2 years ago
Updated at: almost 2 years ago
Pushed at: over 1 year ago
Last synced at: over 1 year ago
Topics: active-learning, density-functional-theory, gaussian-approximation-potential, high-performance-computing, lammps, molten-salt, opls, quip, scan-xc, vasp