TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …

ORB forcefield models from Orbital Materials

Asynchronous event I/O driven quantitative trading framework.

Graph deep learning library for materials

Training neural network potentials

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Phonon code

A High-Level Abstraction Framework for Quantum Algorithms

Mitiq is an open source toolkit for implementing error mitigation techniques on most current intermediate-scale quantum computers.

Quantum algorithms built using pyQuil.

Qiskit Nature is an open-source, quantum computing, framework for solving quantum mechanical natural science problems.

Torch-native, batchable, atomistic simulations.

Real programming languages in 50 lines of code

Python modules for quantum computing applications and experiments using Cirq. Research using Cirq!

i-PI: a universal force engine

Python implementation of the multistate Bennett acceptance ratio (MBAR)

Qᴜᴀʟᴛʀᴀɴ is a Python library for expressing and analyzing Fault Tolerant Quantum algorithms.

pyOptSparse is an object-oriented framework for formulating and solving nonlinear constrained optimization problems in an efficient, reusable, and portable manner.

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

scikit-learn classes for molecular vectorization using RDKit

Quantum chemistry program executor and IO standardizer (QCSchema).

Implementation of paper "Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens"

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

SIMPLE DMRG tutorial, created for the Trieste summer school on quantum spin liquids.

BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simulations.

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

HORTON: Helpful Open-source Research TOol for N-fermion systems

ORCA Python Interface