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Find useful places to learn quantum chemistry, explore materials data, and build your next research workflow.
Featured resources
Micro/Nano Materials Design & Manufacturing Center
Research, teaching, and resources from the HUST center for micro- and nanoscale materials design and manufacturing.
www.materialssimulation.comCatalyst Hub
Search catalyst and crystal-structure resources, with structure files in CIF and POSCAR formats.
catalysthub.netQuantum Chemistry Software · Chinese Resources
Browse Chinese-language quantum-chemistry software notes and resources on qchem.pw.
qchem.pwLearning & references
Build foundations and check reliable reference data.
MIT OpenCourseWare · Quantum Physics I
Build quantum-mechanics foundations with lectures, notes, problem sets, and exams.
ocw.mit.eduChemistry LibreTexts
Explore open textbooks on quantum chemistry, thermodynamics, spectroscopy, and theoretical chemistry.
chem.libretexts.orgNIST Chemistry WebBook
Look up thermochemical and spectroscopic reference data for chemical species.
webbook.nist.govNIST CCCBDB
Compare calculated and experimental molecular properties, geometries, and vibrational frequencies.
cccbdb.nist.govMaterials & databases
Explore structures, properties, and reusable research data.
Materials Project
Explore computed materials properties and structures to guide materials discovery.
next-gen.materialsproject.orgPortal access may vary. Explore the documentation ↗
NOMAD
Find, share, and manage materials-science data from simulations and experiments.
nomad-lab.euAFLOW
Explore materials data and resources for high-throughput computational materials research.
aflow.orgCrystallography Open Database
Find openly available crystal structures and download crystallographic information files.
www.crystallography.netTools & workflows
Connect structures, calculations, and analysis.
Atomic Simulation Environment
Use Python tools to build structures, run atomistic calculations, and analyze results.
ase-lib.orgpymatgen
Work with materials structures, electronic properties, and calculation outputs in Python.
pymatgen.orgBasis Set Exchange
Find and export basis sets in formats supported by quantum-chemistry packages.
www.basissetexchange.orgMolSSI QCArchive
Learn how to store, share, retrieve, and analyze large collections of quantum-chemistry calculations.
docs.qcarchive.molssi.orgatomate2
Follow documented workflows for automating computational materials calculations.
materialsproject.github.ioCommunities & events
Find answers, share experience, and keep learning together.
Matter Modeling Stack Exchange
Browse community questions and answers on quantum chemistry and materials modeling.
mattermodeling.stackexchange.comCCP5
Find training, community activities, and resources for molecular and condensed-matter simulation.
www.ccp5.ac.ukCECAM
Discover workshops and schools in atomistic and molecular computational science.
www.cecam.orgContinue here: Quantum mechanics · Scientific software directory · HPC & Slurm