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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.

The Materials Virtual Lab at the University of California San Diego‘s Department of NanoEngineering is a materials AI group focused on the cross-disciplinary application of materials science, computer science and machine learning to accelerate materials design. We develop cutting-edge software frameworks for automation of calculations, sophisticated data infrastructure for large materials data, and state-of-the-art machine learning models with high predictive accuracy.

Vision

Our vision is to be a world-class computational materials group pioneering the application of informatics techniques in materials study and design.

Mission

  • We develop techniques that effectively integrate materials, computer and information science.
  • We apply cutting-edge computational techniques to gain novel and useful insights into materials design.
  • We build robust open software and data infrastructure for materials analysis.

Values

Integrity

  • We practice integrity in all forms.
  • We are honest and fair to fellow group members and collaborators.
  • We have a zero-tolerance policy towards plagiarism and falsification of results.

Excellence

  • We strive for excellence in everything that we do.
  • We stand by the quality of our science.
  • We aim to develop scientists with great analytical, technical and communication skills.

Teamwork

  • We believe great teamwork is the key to great science.
  • We share and discuss ideas freely.
  • We strive to build great collaborations, both within and outside of the group.
  • We contribute actively to the materials science community.

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  1. maml maml Public

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

    Jupyter Notebook 413 87

  2. matgl matgl Public

    Graph deep learning library for materials

    Python 348 73

  3. pymatgen-analysis-diffusion pymatgen-analysis-diffusion Public

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

    Python 119 57

  4. monty 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 80 49

  5. nano281 nano281 Public

    Data Science for Materials Science

    Jupyter Notebook 63 28

  6. nano266 nano266 Public

    Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

    TeX 22 22

Repositories

Showing 10 of 31 repositories
  • nano281 Public

    Data Science for Materials Science

    materialsvirtuallab/nano281’s past year of commit activity
    Jupyter Notebook 63 BSD-3-Clause 28 0 1 Updated May 20, 2025
  • matgl Public

    Graph deep learning library for materials

    materialsvirtuallab/matgl’s past year of commit activity
    Python 348 BSD-3-Clause 73 2 1 Updated May 20, 2025
  • matcalc Public

    A python library for calculating materials properties from the PES

    materialsvirtuallab/matcalc’s past year of commit activity
    Python 87 BSD-3-Clause 21 1 1 Updated May 19, 2025
  • matpes Public

    A foundational potential energy dataset for materials

    materialsvirtuallab/matpes’s past year of commit activity
    Jupyter Notebook 35 BSD-3-Clause 4 0 0 Updated May 15, 2025
  • flamyngo Public

    Flask frontend for MongoDB

    materialsvirtuallab/flamyngo’s past year of commit activity
    Python 15 BSD-3-Clause 7 0 0 Updated May 13, 2025
  • pymatgen-analysis-diffusion Public

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

    materialsvirtuallab/pymatgen-analysis-diffusion’s past year of commit activity
    Python 119 BSD-3-Clause 57 8 2 Updated May 5, 2025
  • matml Public

    Tools for managing the MatML ecosystem

    materialsvirtuallab/matml’s past year of commit activity
    Python 5 BSD-3-Clause 0 0 0 Updated May 5, 2025
  • matgenb Public

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

    materialsvirtuallab/matgenb’s past year of commit activity
    Jupyter Notebook 245 BSD-3-Clause 149 3 1 Updated May 5, 2025
  • 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.

    materialsvirtuallab/monty’s past year of commit activity
    Python 80 MIT 49 3 3 Updated May 5, 2025
  • python_template Public template

    A template repository for setting up new python packages

    materialsvirtuallab/python_template’s past year of commit activity
    Python 1 0 0 0 Updated May 5, 2025

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