ORB forcefield models from Orbital Materials

A reactive notebook for Python — run reproducible experiments, execute as a script, deploy as an app, and version with git.

A cookbook wtih recipes for atomic-scale modeling of materials and molecules

Tracking citations of atomistic simulation engines

Create and plot hexagonal lattices

General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well

Tutorial and examples for various types of simulations with i-PI and MLIPs

An ultra fast force field for silicon carbide

UF3: a python library for generating ultra-fast interatomic potentials

Understanding Deep Learning - Simon J.D. Prince

Matplotlib styles for scientific plotting

Structures, and scripts to reproduce the results of https://arxiv.org/abs/2102.13598

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

This repo contains a code for QEq energy and force calculations, and the DP-QEq MD simulation

Collection of python script modifiers for OVITO Pro (https://www.ovito.org)

Build neural networks for machine learning force fields with JAX

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

LAMMPS code for DFTB+

A simple and fast python library to handle the data generated from molecular dynamics simulations

FAIR Chemistry's library of machine learning methods for chemistry

Cluster-based multidimensional scaling embedding tool for data visualization

Automatically run VASP relaxation, static, bulk moduli, and elastic calculations

get things from one computer to another, safely