K-Dense-AI / scientific-agent-skills
Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 250,000+ scientists worldwide. 177 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.
mbzuai-nlp / ChemLab-Assets
simulation-ready chemistry lab instruments: part-level geometry, joints, executable behaviour models and machine-readable contracts
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
qosf / awesome-quantum-software
Curated list of open-source quantum software projects.
facebookresearch / fairchem
FAIR Chemistry's library of machine learning methods for chemistry
deepmodeling / deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
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.
duerrsimon / bioicons
A library of free open source icons for science illustrations in biology and chemistry
quantumlib / OpenFermion
Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
pyscf / pyscf
Python module for quantum chemistry
MDAnalysis / mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
BradyAJohnston / MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
psi4 / psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
cp2k / cp2k
Quantum chemistry and solid state physics software package
microsoft / aurora
Implementation of the Aurora model for Earth system forecasting
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
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.
grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
janosh / diagrams
Diagrams of concepts in physics/chemistry/ML
OpenChemistry / avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
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
nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
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).
Gaolaboratory / prompts-for-analytical-analysis
Prompts for analytical analysis — ready-to-use LLM prompts that build working analytical-chemistry and MS tools
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.
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
heldercorreia / speedcrunch
Official home for the SpeedCrunch scientific calculator
JulesOpp / Crystal-Builder
A complete software environment for modeling and simulating materials, tailored for a MOF chemist
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.
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.