materials-screening

There are 9 repositories under materials-screening topic.

  • stk

    lukasturcani/stk

    A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

    Language:Python2431119646

  • SUNCAT-Center/catmap

    Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

    Language:Python902075101

  • WMD-group/SMACT

    Python package to aid materials design and informatics

    Language:Python89225123

  • anthony-wang/CrabNet

    Predict materials properties using only the composition information!

    Language:Python8482324

  • sparks-baird/mat_discover

    A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

    Language:Python361359

  • sparks-baird/CrabNet

    Predict materials properties using only the composition information!

    Language:HTML121174

  • cseeg/DiSCoVeR-SuperCon-NOMAD-SMACT

    Composition-based predictions for chemically novel, high-temperature superconductors.

    Language:Jupyter Notebook9221

  • WMD-group/SMACT_workflows

    Computational experiments using SMACT for materials design

    Language:Jupyter Notebook960

  • krkaufma/HEA-ML

    Python project for predicting if alloy compositions will solidify as single-phase solid solutions.

    Language:Python4111