python library for atomistic machine learning
-
Updated
Sep 13, 2024 - Python
python library for atomistic machine learning
Grain-boundary generator with Atomman
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.
Add a description, image, and links to the atomistic-models topic page so that developers can more easily learn about it.
To associate your repository with the atomistic-models topic, visit your repo's landing page and select "manage topics."