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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.

Pinned Loading

  1. maml maml Public

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

    Jupyter Notebook 376 79

  2. matgl matgl Public

    Graph deep learning library for materials

    Python 290 66

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

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

    Python 99 56

  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 75 50

  5. nano281 nano281 Public

    Data Science for Materials Science

    Jupyter Notebook 59 26

  6. nano266 nano266 Public

    Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

    TeX 20 21

Repositories

Showing 10 of 34 repositories
  • matgl Public

    Graph deep learning library for materials

    materialsvirtuallab/matgl’s past year of commit activity
    Python 290 BSD-3-Clause 66 2 3 Updated Dec 13, 2024
  • 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 75 MIT 50 5 4 Updated Dec 11, 2024
  • maml Public

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

    materialsvirtuallab/maml’s past year of commit activity
    Jupyter Notebook 376 BSD-3-Clause 79 7 13 Updated Dec 10, 2024
  • 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 99 BSD-3-Clause 56 7 4 Updated Dec 2, 2024
  • m3gnet Public

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

    materialsvirtuallab/m3gnet’s past year of commit activity
    Python 249 BSD-3-Clause 63 15 1 Updated Dec 2, 2024
  • matpes Public

    Tools for Working with MatPES

    materialsvirtuallab/matpes’s past year of commit activity
    Python 1 BSD-3-Clause 0 0 0 Updated Nov 26, 2024
  • nano266 Public

    Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

    materialsvirtuallab/nano266’s past year of commit activity
    TeX 20 BSD-3-Clause 21 0 0 Updated Nov 13, 2024
  • matcalc Public

    A python library for calculating materials properties from the PES

    materialsvirtuallab/matcalc’s past year of commit activity
    Python 67 BSD-3-Clause 13 1 4 Updated Nov 6, 2024
  • flamyngo Public

    Flask frontend for MongoDB

    materialsvirtuallab/flamyngo’s past year of commit activity
    Python 15 BSD-3-Clause 7 0 4 Updated Nov 4, 2024
  • 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 233 BSD-3-Clause 146 2 1 Updated Jul 17, 2024

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