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@materialsvirtuallab

Materials Virtual Lab

The Materials Virtual Lab is dedicated to the application of first principles calculations and informatics to accelerate materials design.

Popular repositories

  1. megnet Public

    Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

    Jupyter Notebook 393 119

  2. maml Public

    Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

    Python 195 46

  3. matgenb Public

    Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

    Jupyter Notebook 147 114

  4. mlearn Public archive

    Benchmark Suite for Machine Learning Interatomic Potentials for Materials

    Python 87 26

  5. pyhull Public

    Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.

    C 82 28

  6. m3gnet Public

    Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

    Python 53 20

Repositories

  • nano281 Public

    Data Science for Materials Science

    TeX 43 BSD-3-Clause 18 0 0 Updated Sep 26, 2022
  • pymatgen-analysis-diffusion Public

    This add-on to pymatgen provides tools for analyzing diffusion in materials.

    Python 46 BSD-3-Clause 44 2 3 Updated Sep 26, 2022
  • api Public

    New API client for the Materials Project

    Python 0 14 0 0 Updated Sep 22, 2022
  • maml Public

    Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

    Python 195 BSD-3-Clause 46 5 2 Updated Sep 22, 2022
  • monty Public

    This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

    Python 45 MIT 38 2 5 Updated Sep 22, 2022
  • m3gnet-dgl Public

    Reimplementation of MEGNet/M3GNet in DGL

    Python 4 BSD-3-Clause 1 0 1 Updated Sep 12, 2022
  • megnet Public

    Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

    Jupyter Notebook 393 BSD-3-Clause 119 18 8 Updated Sep 5, 2022
  • m3gnet Public

    Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

    Python 53 BSD-3-Clause 20 4 1 Updated Sep 5, 2022
  • flamyngo Public

    Flask frontend for MongoDB

    Python 10 BSD-3-Clause 8 0 5 Updated Sep 5, 2022
  • matgenb Public

    Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

    Jupyter Notebook 147 BSD-3-Clause 114 1 0 Updated Sep 1, 2022

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