Database

• JARVIS : Materials data for classical force-field, density functional theory and machine learning calculations.  <LINK> 

• Materials Project : Inorganic compounds, nanoporous materials, elastic tensors, piezoelectric tensors, electrode materials. <LINK> 

• MPDS : Experimental data for 86000 different chemical systems and inorganic database. <LINK> 

• Open Quantum Materials Database (OQMD) : Database of DFT calculated thermodynamic and structural properties of 815,654 materials. <LINK> 

• AFLOW : Database of 3,466,057 material compounds with over 679,347,172 calculated properties. <LINK> 

• The Novel Materials Discovery (NOMAD) Laboratory : NRELMatDB is a growing collection of computed properties of stoichiometric and fully ordered materials. <LINK> 

• NRELMatDB : DFT (GGA+U) relaxed crystal structures, thermochemical properties, i.e., enthalpies of formation of compounds, etc. <LINK> 

• High Throughput Experimental Materials Database : Composition (37093), structure (47213), optical (26577), and electrical (12849) properties of thin films synthesized . <LINK> 

• Matmatch : Data of over 31000 materials. <LINK> 

• MatWeb : Data of material properties including metals, ceramics, polymer and other engineering materials. <LINK> 

• Materials Cloud : Data of several materials. <LINK> 

• Knowledgebase of Interatomic Models (OpenKIM) : Interatomic potential repository and an online framework for making molecular simulations. <LINK> 

• Materials Commons : Published data of several materials. <LINK> 

• Crystallography Open Database (COD) : Open-access collection of crystal structures of organic, inorganic, metal-organics compounds and minerals, excluding biopolymers. <LINK> 

• Organic Materials Database (OMDB) : Open-access electronic structure database for 3-dimensional organic crystals. <LINK> 

• nanoHUB : Published databases of several materials. <LINK> 

• Figshare : Scientific research repository. <LINK> 

• Zenodo : Scientific research repository. <LINK> 

• NIST Materials Resource Registry : Datasets of several materials. <LINK> 

• QM7 : This dataset is a subset of GDB-13 (a database of nearly 1 billion stable and synthetically accessible organic molecules). <LINK>  

• ANI-1 : A data set of 20 million calculated off-equilibrium conformations for organic molecules. <LINK>  

• MD17 : The molecular dynamics (MD) datasets in this package range in size from 150k to nearly 1M conformational geometries. <LINK> 

• CCCBDB : Experimental and computed (quantum mechanics) thermochemical data for a selected set of 2186 gas-phase atoms and small molecules. <LINK> 

• HOPV15 : The Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is a collation of experimental photovoltaic data from the literature. <LINK> 

• C2DB : Contains 4000 2D materials. <LINK> 

• FreeSolv : FreeSolv: Experimental and Calculated Small Molecule Hydration Free Energies. <LINK> 

• OPTIMADE : Materials database. <LINK> 

• CoreMOF : Moleculer database. <LINK> 

Surface Catalyst

• Open Catalyst Project : These datasets altogether contain 1.3 million molecular relaxations with results from over 260 million DFT calculations. 

• Catalyst Property Database: The ChemCatBio Catalyst Property Database (CPD) currently contains DFT-computed adsorption energies for surface species in catalytic reactions. It is designed to reduce the time required to perform literature searches on previously computed catalytic pathways and intermediates by providing data in a central, searchable location. It also aims to enable accelerated discovery of catalyst descriptor and property correlations that are a common bottleneck in predictive approaches to catalyst R&D.