autoplex documentation#
Date: Oct 22, 2024
Useful links: Source Repository | Issues & Ideas |
autoplex is a software tool for the automated generation and benchmarking of machine learning (ML)-based interatomic potentials.
The aim of autoplex is to provide a fully automated solution for creating high-quality ML potentials.
The software is interfaced to multiple different ML potential fitting frameworks and to the atomate2 and ase environment
for efficient high-throughput computations.
The vision of this project is to allow a wide community of researchers to create accurate and reliable ML potentials for materials simulations.