MChemistry & Materials Science
Materials Project
An open resource of computed materials data with web and API tools for exploring structures and predicted properties.
materials databasecomputed properties
View tool RESEARCH CATEGORY
Chemistry & Materials Science
Explore molecules, reactions, and computational materials. The database currently includes 10 tools in this category.
GChemistry & Materials Science
GNoME
A Google DeepMind research system and dataset for predicting the stability of candidate inorganic materials with graph neural networks.
materials discoverygraph neural networks
View tool MChemistry & Materials Science
MatterGen
An open-source generative model from Microsoft Research for proposing inorganic crystal structures, including property-conditioned generation.
generative modelinorganic materials
View tool IChemistry & Materials Science
IBM RXN for Chemistry
A machine-learning platform for reaction prediction and retrosynthesis. IBM states that the hosted service and APIs will close on October 28, 2026; a self-hostable version is available.
reaction predictionretrosynthesis
View tool CChemistry & Materials Science
ChemDraw
A professional chemistry application for drawing structures and reactions and working with chemical information.
chemical drawingstructures
View tool RChemistry & Materials Science
RDKit
An open-source cheminformatics toolkit for molecular representations, descriptors, substructure search, and modeling workflows.
cheminformaticsPython
View tool PChemistry & Materials Science
PubChem
An open chemical information resource from NCBI covering compounds, substances, identifiers, properties, and biological activities.
chemical databasecompounds
View tool CChemistry & Materials Science
ChEMBL
An open EMBL-EBI database of curated bioactivity data for drug-like molecules and their biological targets.
bioactivitydrug data
View tool CChemistry & Materials Science
CAS SciFinder
A commercial research platform for searching chemical substances, reactions, literature, and supplier information.
chemical searchreactions
View tool QChemistry & Materials Science
Quantum ESPRESSO
An open-source suite for electronic-structure calculations and materials modeling based on plane waves and pseudopotentials.
electronic structurefirst principles
View tool