facebookresearch / fairchem

FAIR Chemistry's library of machine learning methods for chemistry

heldercorreia / speedcrunch

Official home for the SpeedCrunch scientific calculator

ai4s-research / awesome-ai-for-science

A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.

cp2k / cp2k

Quantum chemistry and solid state physics software package

BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

mbzuai-nlp / ChemLab-Assets

simulation-ready chemistry lab instruments: part-level geometry, joints, executable behaviour models and machine-readable contracts

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

qosf / awesome-quantum-software

Curated list of open-source quantum software projects.

pyscf / pyscf

Python module for quantum chemistry

reymond-group / smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

quantumlib / OpenFermion

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

microsoft / aurora

Implementation of the Aurora model for Earth system forecasting

3dmol / 3Dmol.js

WebGL accelerated JavaScript molecular graphics library

ad-si / Woxi

Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)

epam / ketcher

Web-based molecule sketcher

MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

duerrsimon / bioicons

A library of free open source icons for science illustrations in biology and chemistry

MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

psi4 / psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

JuDFTteam / best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

K-Dense-AI / drug-discovery-agent-skills

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

PennyLaneAI / pennylane

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.

chemprop / chemprop

Message Passing Neural Networks for Molecule Property Prediction

janosh / diagrams

Diagrams of concepts in physics/chemistry/ML

Tyche-MKR / scientific-agent-skills

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 190,000+ scientists worldwide. 165 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.

JulesOpp / Crystal-Builder

A complete software environment for modeling and simulating materials, tailored for a MOF chemist

mir-group / nequip

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

atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

PennyLaneAI / demos

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

bjodah / chempy

⚗ A package useful for chemistry written in Python

aligfellow / xyzrender

Publication-quality molecular graphics.

cdk / cdk

The Chemistry Development Kit

opencobra / cobrapy

COBRApy is a package for constraint-based modeling of metabolic networks.

JuliaMolSim / DFTK.jl

Density-functional toolkit

ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

OpenQARP / openqarp

Open Quantum Application Research Package

humbertomiranda80-rgb / etohkit-blocksmith

EToH Kit MC 2026: Ultimate Chemistry Building Datapack and Resource Pack for Minecraft

samiullahmughal581-hash / recall-forge

Best Memory Trainer App 2026: Learn Words and Chemistry Definitions Fast

aj-dev-smith / canalisation

A xenobotany engine grown from auxin transport. Leaf arrangement, veins, silhouettes, petals and fruit all emerge from the chemistry. Nothing about the plant's shape is drawn.

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry

Gaolaboratory / prompts-for-analytical-analysis

Prompts for analytical analysis — ready-to-use LLM prompts that build working analytical-chemistry and MS tools