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@materialyzeai

Materialyze.AI

The Materialyze.AI Lab is dedicated to bring forth a transformative leap in the speed and scale of materials design through data science and AI.

The Materialyze.AI Lab at the National University of Singapore 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 bring forth a transformative leap in the speed and scale of materials design through data science and AI.

Mission

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

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 448 94

  2. matgl matgl Public

    Graph deep learning library for materials

    Python 504 105

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

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

    Python 133 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 82 49

  5. nano281 nano281 Public

    Data Science for Materials Science

    Jupyter Notebook 66 29

  6. nano266 nano266 Public

    Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

    TeX 22 22

Repositories

Showing 10 of 32 repositories
  • matgl-feedstock Public Forked from conda-forge/matgl-feedstock

    A conda-smithy repository for matgl.

    materialyzeai/matgl-feedstock’s past year of commit activity
    0 BSD-3-Clause 3 0 0 Updated Jan 27, 2026
  • matcalc Public

    A python library for calculating materials properties from the PES

    materialyzeai/matcalc’s past year of commit activity
    Python 130 BSD-3-Clause 31 6 7 Updated Jan 26, 2026
  • nano281 Public

    Data Science for Materials Science

    materialyzeai/nano281’s past year of commit activity
    Jupyter Notebook 66 BSD-3-Clause 29 0 14 Updated Jan 22, 2026
  • matgl Public

    Graph deep learning library for materials

    materialyzeai/matgl’s past year of commit activity
    Python 504 BSD-3-Clause 105 4 4 Updated Jan 22, 2026
  • flamyngo Public

    Flask frontend for MongoDB

    materialyzeai/flamyngo’s past year of commit activity
    Python 15 BSD-3-Clause 7 0 4 Updated Jan 15, 2026
  • python_template Public template

    A template repository for setting up new python packages

    materialyzeai/python_template’s past year of commit activity
    Python 1 0 0 1 Updated Jan 5, 2026
  • pymatgen-analysis-diffusion Public

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

    materialyzeai/pymatgen-analysis-diffusion’s past year of commit activity
    Python 133 BSD-3-Clause 57 8 2 Updated Jan 5, 2026
  • 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.

    materialyzeai/monty’s past year of commit activity
    Python 82 MIT 49 4 8 Updated Jan 5, 2026
  • matpes Public

    A foundational potential energy dataset for materials

    materialyzeai/matpes’s past year of commit activity
    Jupyter Notebook 50 BSD-3-Clause 4 0 2 Updated Jan 5, 2026
  • matml Public

    Tools for managing the MatML ecosystem

    materialyzeai/matml’s past year of commit activity
    Python 7 BSD-3-Clause 0 0 1 Updated Jan 5, 2026

People

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