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Chemistry & Materials Repositories
Sharing research data through domain-specific repositories is increasingly required by funding agencies and journals. This page lists key repositories for chemistry and materials science data.
Chemical Structure and Property Databases
| Repository | Description | Link |
|---|---|---|
| PubChem | Open database of chemical molecules with biological activities, maintained by NCBI | pubchem.ncbi.nlm.nih.gov |
| ChEMBL | Curated database of bioactive drug-like small molecules with binding, activity, and ADMET data | ebi.ac.uk/chembl |
| ChemSpider | Free chemical structure database from the Royal Society of Chemistry | chemspider.com |
| ZINC | Free database of commercially-available compounds for virtual screening | zinc.docking.org |
Crystallography and Structure Databases
| Repository | Description | Link |
|---|---|---|
| Cambridge Structural Database (CSD) | World's repository for small-molecule organic and metal-organic crystal structures | ccdc.cam.ac.uk |
| Inorganic Crystal Structure Database (ICSD) | Comprehensive database of inorganic crystal structures | icsd.products.fiz-karlsruhe.de |
| Crystallography Open Database (COD) | Open-access collection of crystal structures | crystallography.net |
| Protein Data Bank (PDB) | 3D structures of proteins, nucleic acids, and complex assemblies | rcsb.org |
Materials Science Databases
| Repository | Description | Link |
|---|---|---|
| Materials Project | Computed properties of inorganic materials using DFT | materialsproject.org |
| NOMAD | Open repository for computational materials science data (DFT, MD, etc.) | nomad-lab.eu |
| AFLOW | Automated framework for high-throughput materials discovery | aflowlib.org |
| MatNavi (NIMS) | Japanese materials database with properties for metals, polymers, ceramics | mits.nims.go.jp |
Spectroscopic Data Repositories
| Repository | Description | Link |
|---|---|---|
| SDBS | Spectral Database for Organic Compounds (IR, MS, NMR) from AIST Japan | sdbs.db.aist.go.jp |
| MassBank | Open-access mass spectral database | massbank.eu |
| HMDB | Human Metabolome Database with spectral data | hmdb.ca |
General Chemistry Data Repositories
| Repository | Description | Link |
|---|---|---|
| Chemotion Repository | Open repository for chemical research data with ELN integration | chemotion-repository.net |
| ioChem-BD | Repository for computational chemistry datasets | iochem-bd.bsc.es |
| Zenodo | General-purpose open repository (CERN), widely used for chemistry data | zenodo.org |