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. Users are encouraged to download and use interatomic potentials, with proper acknowledgement, and developers are welcome to contribute potentials for inclusion. The files …
read moreMaterials related Datasets for example: 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 …
read moreThe ICSD contains information on inorganic crystal structures including pure elements, minerals, metals, and intermetallic compounds, including their atomic coordinates, which have been published since 1913. It is updated twice a year, each time adding approximately 3000 new records more than 210,000 inorganic crystal structures 2,950 crystal structures of elements …
read moreThe OQMD is a database of DFT calculated thermodynamic and structural properties of 815,654 materials, created in Chris Wolverton's group at Northwestern University.
read moreAccelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be …
read moredatabase of 36,847 inorganic material compounds with over 70,000 calculated properties, and growing. ... 141 ABC6-216 stable compounds Demo 42 AB6C6-225 stable compounds Demo 261 ABCD6-216 stable compounds Demo 62 ABC6D6-216 stable compounds Demo 35,752 space group F43m compounds 579 space group Fm3m compounds 516 space group Pm3m compounds 14,433 …
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