aronwalsh

pylada-defects

A computational framework to automate point defect calculations

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

pymatgen-analysis-defects

Defect analysis modules for pymatgen

defap

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

MOFTransformer

Universal Transfer Learning in Porous Materials, including MOFs.

skipspecies

Distributed representations of ions, inspired by SkipAtom and Skip-Gram

CrySPY

CrySPY is a crystal structure prediction tool written in Python.

matextract-book

MaxTB

Tools to help study and analyze the hot carrier generation and relaxation in plasmonic nanoparticles

cace

abICS

ab-Initio Configuration Sampling tool kit (abICS)

optimade-tutorial-exercises

Tutorial exercises for the OPTIMADE API

i-pi

i-PI: a universal force engine

SynthNN

DistortPerovskite

Script to generate distorted perovskite structures

bofire

Experimental design and (multi-objective) bayesian optimization.

nwchem

NWChem: Open Source High-Performance Computational Chemistry

zotero

Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.

periodic_trends

Python script to plot periodic trends as a heat map over the periodic table of elements

diffusion_world

a Pytorch implementation of diffusion models

xas-tools

Tools related to X-ray absorption spectroscopy (XAS)

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

CrystalNets.jl

A julia package for the manipulation of crystal net representations and topology

PyXtal

A code to generate atomic structure with symmetry

this-material-does-not-exist

Vote on whether you think predicted crystal structures could be synthesised

matbench-genmetrics

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

dftbplus

DFTB+ general package for performing fast atomistic simulations

lammps

Public development project of the LAMMPS MD software package

BitNet

Implementation of "BitNet: Scaling 1-bit Transformers for Large Language Models" in pytorch