Image-processing software for cryo-electron microscopy

python library for atomistic machine learning

Debye's scattering equation & other analysis of atomistic models.

generator of simple atomistic models

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.

Grain-boundary generator with Atomman

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

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

Fully loaded atomistic modeling environment

An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.