A curated list of Python packages related to chemistry

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

Semiempirical Extended Tight-Binding Program Package

Curated list of known efforts in materials informatics, i.e. in modern materials science

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

DFTB+ general package for performing fast atomistic simulations

About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

CREST - A program for the automated exploration of low-energy molecular chemical space.

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Universal extensible molecular simulation engine

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

Code for automated fitting of machine learned interatomic potentials.

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

Real time molecular dynamics in the browser using LAMMPS

Train, fine-tune, and manipulate machine learning models for atomistic systems

Chemical intuition for surface science in a package.

Cassandra is a Monte Carlo package to conduct atomistic simulations.

Python tool to manipulate Gaussian cube files

A collection of simulation recipes for the atomic-scale modeling of materials and molecules

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

Grand canonical optimization of grain boundary phases.

Tracking citations of atomistic simulation engines

FLAME: a library for atomistic modeling environments

Computational Chemistry

Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)

A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.

Toolkit using the Atomistic Simulation Environment (ASE)

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations