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@materialyzeai

Materialyze.AI

Our mission is to accelerate the design and discovery of breakthrough materials through the integration of theory, experiments, 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.

Pinned Loading

  1. maml maml Public

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

    Jupyter Notebook 466 98

  2. matgl matgl Public

    Graph deep learning library for materials

    Python 571 120

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

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

    Python 146 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 85 50

  5. matcalc matcalc Public

    A python library for calculating materials properties from the PES

    Python 151 36

  6. matpes matpes Public

    A foundational potential energy dataset for materials

    Jupyter Notebook 59 5

Repositories

Showing 10 of 32 repositories
  • matcalc Public

    A python library for calculating materials properties from the PES

    materialyzeai/matcalc's past year of commit activity
    Python 151 BSD-3-Clause 36 2 2 Updated Sep 9, 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 146 BSD-3-Clause 56 8 5 Updated Sep 8, 2026
  • matgl Public

    Graph deep learning library for materials

    materialyzeai/matgl's past year of commit activity
    Python 571 BSD-3-Clause 120 1 3 Updated Sep 8, 2026
  • pymatgen Public Forked from materialsproject/pymatgen

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

    materialyzeai/pymatgen's past year of commit activity
    Python 0 981 0 10 Updated Sep 3, 2026
  • matpes Public

    A foundational potential energy dataset for materials

    materialyzeai/matpes's past year of commit activity
    Jupyter Notebook 59 BSD-3-Clause 5 0 6 Updated Aug 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 85 MIT 50 2 7 Updated Jul 27, 2026
  • maml Public

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

    materialyzeai/maml's past year of commit activity
    Jupyter Notebook 466 BSD-3-Clause 98 10 1 Updated Jul 27, 2026
  • matgenb Public

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

    materialyzeai/matgenb's past year of commit activity
    Jupyter Notebook 291 BSD-3-Clause 161 3 1 Updated Jun 1, 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 Jun 2, 2026
  • matml Public

    Tools for managing the MatML ecosystem

    materialyzeai/matml's past year of commit activity
    Python 7 BSD-3-Clause 2 0 1 Updated Jun 1, 2026

People

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