autoplex documentation#
Date: Jan 10, 2025
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.
Quick Start
The user guide provides information for getting started with autoplex.
Tutorials
Tutorials for using autoplex.
Automation Setup
Here you can find the setup guides for using autoplex with MongoDB, FireWorks and jobflow-remote.
Contributing Guide
Do you want to develop your own workflows or improve existing functionalities? Check out the Contributing Guide.