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

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/watch?v=2-XHeC8gbeY

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

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

Real time molecular dynamics in the browser using LAMMPS

Code for automated fitting of machine learned interatomic potentials.

Cassandra is a Monte Carlo package to conduct atomistic simulations.

Python tool to manipulate Gaussian cube files

FLAME: a library for atomistic modeling environments

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

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