Chemspider |
ChemSpider is a free chemical structure database providing fast access to over 32 million structures, properties, and associated information. By integrating and linking compounds from ~500 data sources, ChemSpider enables researchers to discover the most comprehensive view of freely available chemical data from a single online search. It is owned by the Royal Society of Chemistry. |
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REST python (chemspipy) |
30 M chemicals and compounds |
CCDC (Cambridge Crystallographic Data Centre) |
CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over half-a-million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. |
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>700k X-ray and neutron diffraction analyses and 3D structures |
Automatic Flow for Materials Discovery (AFLOW) |
A distributed materials properties repository from high-throughput ab initio calculations |
Stefano Curtarolo |
REST |
630000 compounds |
Open Quantum Materials Database (OQMD) |
The OQMD is a database DFT calculated thermodynamic and structural properties. We are providing this online interface for convenient, small scale access; however for more powerful utilization we recommend downloading the entire database and the API for interfacing with it, detailed in the link below. |
Chris Wolverton |
python (qmpy) |
285780 compounds |
The Materials Project |
Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. |
Kristin Persson, Gerbrand Ceder |
python |
58000 compounds, 33000 band structures |
Computational Materials Repository (CMR) |
The Computational Materials Repository (CMR) provides ways to easily store, retrieve and to search for your electronic structure calculations. |
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docs python |
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3D Materials Atlas |
The Materials Atlas contains a repository for 3D experiments and simulations on a variety of material systems. |
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Interatomic Potentials Repository Project |
This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. |
Chandler Becker (NIST), Zachary Trautt (NIST) |
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Web Force-Field (WebFF) |
The Web Force-Field (WebFF) repository consists of three main components: 1) a database, 2) a software engine, and 3) a web-client interface. The repository database supports a multi-table format, where each table is a distinct force field. |
Frederick Phelan (NIST) |
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ThermoML |
This page contains links to ThermoML files, which represent experimental thermophysical and thermochemical property data reported in the corresponding articles published by major journals in the field. These files are posted here through cooperation between the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology (NIST) and the journal publishers. |
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GBRV Pseudopotential Library |
This site hosts the GBRV pseudopotential library, a highly accurate and computationally inexpensive open-source pseudopotential library which has been designed and optimized for use in high-throughput DFT calculations and released under the gnu public license. We provide potential files for direct use with the Quantum Espresso, Abinit, and JDFTx plane-wave pseudopotential codes, as well as input files for the Vanderbilt Ultrasoft pseudopotential generator. |
Kevin Garrity (NIST) |
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PAW atomic datasets |
On this page you can find files containing PAW atomic datasets for ABINIT and tools to produce your own. |
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PSlibrary |
PSlibrary is a library of inputs for the ld1.x atomic code. It allows the generation of PAW data sets and ultrasoft pseudopotentials for many elements. |
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