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
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
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.
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
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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.
opencobra / cobrapy
COBRApy is a package for constraint-based modeling of metabolic networks.
ReactionMechanismGenerator / RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
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
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.