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The Beginner's Guide to Digital Chemistry
Universal AI context generator. Saves thousands of tokens per conversation in Claude Code, Cursor, Copilot, Codex, and more.
Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one GPU.
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
A very fast visualization library for large, high-dimensional data sets.
Molecular MHFP fingerprints for cheminformatics applications
Code for U.S. EPA’s Community Multiscale Air Quality Model (CMAQ) for estimating ozone, particulates, toxics, and deposition of acids and nutrients at neighborhood to global scales.
Python wrapper for U.S. EPA's Center for Computational Toxicology and Exposure (CTE) APIs.
A collection of inspiring lists, manuals, cheatsheets, blogs, hacks, one-liners, cli/web tools and more.
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
an interface to semi-empirical quantum chemistry methods implemented with pytorch
A research-grade quantum chemistry program written in Julia
Agentic framework for computational chemistry and materials science workflows
Quantum computational chemistry based on TensorCircuit
Efficient parallel quantum chemistry DMRG in MPO formalism
QUICK: A GPU-enabled ab intio quantum chemistry software package
Course material for an undergraduate quantum chemistry lab class
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Quantum chemistry program executor and IO standardizer (QCSchema).
A repository for quantum chemistry basis sets
SchNetPack - Deep Neural Networks for Atomistic Systems
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Quantum chemistry and solid state physics software package
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.