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.

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

Grain-boundary generator with Atomman

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.