MDatabases
Materials Project
An open resource of computed materials data with web and API tools for exploring structures and predicted properties.
materials databasecomputed properties
View entry RESEARCH CATEGORY
Chemistry & Materials Science
Explore molecules, reactions, and computational materials. The database currently includes 51 tools, models, databases, or infrastructure entries in this category.
GModels
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 entry MModels
MatterGen
An open-source generative model from Microsoft Research for proposing inorganic crystal structures, including property-conditioned generation.
generative modelinorganic materials
View entry IAI Tools
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 entry CInfrastructure
ChemDraw
A professional chemistry application for drawing structures and reactions and working with chemical information.
chemical drawingstructures
View entry RInfrastructure
RDKit
An open-source cheminformatics toolkit for molecular representations, descriptors, substructure search, and modeling workflows.
cheminformaticsPython
View entry PDatabases
PubChem
An open chemical information resource from NCBI covering compounds, substances, identifiers, properties, and biological activities.
chemical databasecompounds
View entry CDatabases
ChEMBL
An open EMBL-EBI database of curated bioactivity data for drug-like molecules and their biological targets.
bioactivitydrug data
View entry CDatabases
CAS SciFinder
A commercial research platform for searching chemical substances, reactions, literature, and supplier information.
chemical searchreactions
View entry QInfrastructure
Quantum ESPRESSO
An open-source suite for electronic-structure calculations and materials modeling based on plane waves and pseudopotentials.
electronic structurefirst principles
View entry AInfrastructure
AutoDock Vina
An open-source program for predicting and scoring candidate binding poses between small molecules and receptors.
molecular dockingvirtual screening
View entry OInfrastructure
OpenMM
An open-source molecular simulation toolkit with a Python API and support for GPU acceleration.
molecular dynamicsGPU
View entry OInfrastructure
OpenFE
An open-source toolkit and community project for setting up, running, and analyzing relative binding free-energy calculations.
binding free energydrug discovery
View entry DModels
DiffDock
Research code that applies a diffusion-based generative model to predict protein-small-molecule ligand binding poses.
molecular dockingdiffusion model
View entry AAI Tools
AiZynthFinder
An open-source retrosynthesis planning tool that combines Monte Carlo tree search with learned reaction models.
retrosynthesisroute planning
View entry RAI Tools
REINVENT 4
An open-source command-line system for generative molecular design and multi-objective optimization using recurrent and Transformer models.
molecular generationdrug design
View entry PInfrastructure
pymatgen
An open-source Python library for representing, transforming, and analyzing materials structures and computational outputs.
materials informaticsPython
View entry AInfrastructure
Atomic Simulation Environment
An open-source Python toolkit for setting up, running, and analyzing atomistic simulations across multiple calculators.
atomistic simulationPython
View entry LInfrastructure
LAMMPS
An open-source parallel simulation engine for classical molecular dynamics and particle-based materials modeling.
molecular dynamicsparallel computing
View entry NDatabases
NOMAD
An open materials-science platform for storing, normalizing, searching, and analyzing computational research data.
materials dataresearch infrastructure
View entry ADatabases
AFLOW
A research platform providing high-throughput computational materials data, crystal prototypes, and programmatic search interfaces.
high-throughput computingmaterials database
View entry DInfrastructure
DeePMD-kit
An open-source package for training deep neural-network interatomic potentials and using them in molecular simulation.
machine-learned potentialsmolecular simulation
View entry SInfrastructure
SchNetPack
An open-source PyTorch toolbox for developing and training atomistic machine-learning models.
atomistic machine learningPyTorch
View entry ODatabases
OQMD
An open quantum-materials database of structures, formation energies, and stability data derived from density-functional-theory calculations.
materials databaseDFT
View entry NInfrastructure
NequIP
An open-source framework for training E(3)-equivariant machine-learning interatomic potentials, with integrations for ASE and LAMMPS workflows.
machine-learning potentialsequivariant networks
View entry MInfrastructure
MACE
An open-source PyTorch framework for training and deploying machine-learning interatomic potentials with higher-order equivariant message passing.
machine-learning potentialsatomistic simulation
View entry CModels
CHGNet
A pretrained graph-neural-network potential and open-source tools for charge-informed atomistic prediction and fine-tuning.
neural potentialsmaterials simulation
View entry MInfrastructure
MatGL
An open-source Python library for graph deep learning, property prediction, and machine-learning potential development in materials science and chemistry.
materials graph learningmachine-learning potentials
View entry DInfrastructure
DScribe
An open-source Python package that converts atomic structures into fixed-size numerical descriptors such as SOAP and MBTR.
atomic descriptorsmaterials ML
View entry PInfrastructure
phonopy
Open-source software for phonon spectra, density-of-states, and thermal-property calculations within harmonic and quasi-harmonic approximations.
phononslattice dynamics
View entry GInfrastructure
GPAW
Open-source Python software for density-functional-theory calculations using the projector-augmented-wave method and the Atomic Simulation Environment.
DFTelectronic structure
View entry CInfrastructure
CP2K
Open-source high-performance software for quantum chemistry and atomistic simulation of solids, liquids, molecules, and biological systems.
quantum chemistryatomistic simulation
View entry VInfrastructure
VASP
Proprietary research software for first-principles electronic-structure, materials-property, and quantum molecular-dynamics calculations.
first principleselectronic structure
View entry AInfrastructure
ABINIT
An open-source suite for DFT, perturbation-theory, and many-body electronic-structure calculations on materials and molecules.
DFTmany-body methods
View entry SInfrastructure
SIESTA
Open-source software that uses strictly localized atomic orbitals for electronic-structure and first-principles molecular-dynamics calculations on molecules and solids.
DFTlocalized orbitals
View entry OInfrastructure
OpenMX
Open-source software using pseudo-atomic localized basis functions for electronic-structure, molecular-dynamics, and transport calculations in nanoscale materials.
DFTnanomaterials
View entry DInfrastructure
DOCK 6
An open-source command-line suite for small-molecule docking, virtual screening, and scoring candidate receptor-ligand poses.
molecular dockingvirtual screening
View entry AInfrastructure
Amber
A molecular-dynamics software suite for biomolecular simulation. AmberTools is free and mostly open source, while Amber26 has a separate license and fee structure.
molecular dynamicsbiomolecular simulation
View entry SInfrastructure
Schrödinger Platform
A proprietary integrated platform for molecular modeling, simulation, informatics, and computational research in drug discovery and materials science.
molecular modelingcomputational drug discovery
View entry MInfrastructure
MOE
Molecular Operating Environment is a proprietary integrated platform for molecular modeling, drug design, cheminformatics, and simulation.
molecular modelingdrug design
View entry CInfrastructure
Chemprop
An open-source machine-learning package for training message-passing neural networks on molecular and reaction property data.
molecular propertiesmessage passing
View entry OInfrastructure
Open Babel
An open-source cheminformatics toolkit for converting, filtering, and manipulating chemical file formats through command-line, graphical, and programming interfaces.
chemical file formatscheminformatics
View entry PInfrastructure
PySCF
An open-source quantum-chemistry framework with a Python-first interface for electronic-structure calculations on molecules and periodic systems.
quantum chemistryelectronic structure
View entry PInfrastructure
Psi4
An open-source quantum-chemistry package supporting Hartree–Fock, density-functional, perturbation, coupled-cluster, and intermolecular-interaction methods.
quantum chemistryab initio methods
View entry XInfrastructure
xTB
An open-source program implementing GFN semiempirical extended tight-binding methods and related force fields for energies, structures, frequencies, and dynamics.
semiempirical quantum chemistrytight binding
View entry CInfrastructure
CREST
An open-source command-line program for automated exploration of low-energy molecular chemical space and generation of conformer, rotamer, and related structure ensembles.
conformer samplingmolecular ensembles
View entry AInfrastructure
Avogadro
An open-source cross-platform desktop application for building, editing, visualizing, and inspecting molecules and materials, with plugins and computational-output parsing.
molecular editing3D visualization
View entry PInfrastructure
PLUMED
An open-source library and command-line tool that adds enhanced sampling, free-energy methods, collective variables, and trajectory analysis to molecular-dynamics workflows.
enhanced samplingfree-energy calculations
View entry MInfrastructure
MDAnalysis
An open-source Python library for reading, selecting, transforming, and analyzing molecular-dynamics trajectories and topology formats.
molecular dynamicstrajectory analysis
View entry OInfrastructure
ORCA
A general-purpose quantum-chemistry package covering density-functional, correlated wave-function, multireference, and spectroscopic methods.
quantum chemistryelectronic structure
View entry NInfrastructure
NAMD
A parallel molecular-dynamics program for high-performance simulation of large biomolecular systems on multicore, cluster, and GPU platforms.
molecular dynamicshigh-performance computing
View entry