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MPDS~PAULING FILE: Big Data and Machine Learning (No replies)

8 months ago
eb 8 months ago

Short intro: MPDS ( is an online materials database known as PAULING FILE project with nearly 2 million entries, manually excerpted from peer-reviewed literature. The data are available via REST API in CIF and JSON formats. Since 1993 almost 270 000 publications have been processed, resulting in more than 400 000 crystalline structures, about 60 000 phase diagrams and 800 000 physical property sets, interlinked with more than 100 000 distinct materials phases. There are thousands of publications referring PAULING FILE:

We introduce rather simple yet powerful machine-learning technique able to predict physical properties from the only crystalline structure. So far the isothermal bulk modulus, enthalpy of formation, heat capacity, and melting temperature can be predicted with quite good accuracy. All the code is open-source. Just upload CIF or POSCAR at

We have opened some parts of the PAULING FILE dataset under CC BY 4.0 license. These are all diagrams of cell parameters vs. temperature/pressure, all binary oxides, and all silver-potassium compounds. These data are freely available online in CIF or JSON formats. To use REST API with the open data for data-mining apply here:

Christmas discounts are available starting from now! Access all PAULING FILE data online including references and DOIs, detailed visualizations, export in PDF, CIF and JSON formats, high-quality vector and raster images --- and support PAULING FILE project! Contact Naida ([email protected] or Alexander ([email protected]) to purchase the full GUI access. Or query all the PAULING FILE data in machine-readable format using REST API inside your own data-mining project --- and compute the materials genome! Contact [email protected] to purchase the full API access.

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Ab initio (from electronic structure) calculation of complex processes in materials