CHiMaD Resources

NIST Center of Excellence https://CHIMAD.NORTHWESTERN.EDU

The Materials Data Facility (MDF) is a set of data publication and data discovery services to support materials science researchers. The production-ready data publication service offers a scalable repository where materials scientists can publish, preserve, and share research data. The repository provides a focal point for the materials community, enabling  publication and discovery of materials data of all sizes. https://materialsdatafacility.org/

The Open Quantum Materials Database (OQMD) is a high-throughput computational database containing thermodynamic and structural properties of materials calculated using density functional theory (DFT). It has an online interface at http://oqmd.org for convenient, small-scale access. The entire database is available for download from the website, and the python-based API, qmpy, that enables a more powerful interaction with the data can be accessed on GitHub at https://github.com/wolverton-research-group/qmpy. The OQMD currently contains calculations of more than ~470,000 unique, experimentally reported and hypothetical compounds, and is constantly growing.

Magpie, the Materials Agnostic Platform for Informatics and Exploration, is a tool designed to simplify the creation of machine learning models from materials data. The main features of Magpie are a rich library of methods for transforming raw materials data (e.g., crystal structures) into a form compatible with machine learning, and methods to easily employ models to search for new materials. Magpie is available under an open-source license from https://bitbucket.org/wolverton/magpie.

CHiMaD Phase Field is a community-based effort to improve phase-field codes with resources to compare and contrast phase field codes and libraries. https://pages.nist.gov/chimad-phase-field/

The Polymer Property Predictor and Database includes both a database of polymer interaction parameters (χ), glass transition temperatures, as well as tools to predict polymer properties and phase diagrams. Phase diagrams for both neutral polymers (Flory-Huggins and Lattice Cluster Theory) and charged polymers (Voorn-Overbeek) can be generated given either molecular information or data from the database. Additionally, one of the tools calculates the structure factor (RPA), which is useful for analyzing experimental scattering data to extract polymer interaction parameters. http://pppdb.uchicago.edu/