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@nlesc-nano

Nanomaterial simulation packages

README.md

Nanomaterial simulation packages

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  1. CAT CAT Public

    A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

    Python 16 2

  2. swan swan Public

    Statistical models to predict new materials

    Python 14 1

  3. auto-FOX auto-FOX Public

    A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

    Python 9 8

  4. ceiba ceiba Public

    Web service to manage scientific simulation data

    Python 4 1

  5. nano-CAT nano-CAT Public

    A collection of tools for the analysis of nanocrystals.

    Python 3 2

  6. CP2K-Parser CP2K-Parser Public

    A package for converting CP2K input files into PLAMS-compatible dictionaries.

    Python 3 1

Repositories

Showing 10 of 23 repositories
  • FuzzyQD Public

    Generating Fuzzy Band Structures of Quantum Dots from Density Functional Theory calculations

    nlesc-nano/FuzzyQD’s past year of commit activity
    Python 0 GPL-3.0 0 2 0 Updated Nov 28, 2024
  • MLFF_QD Public

    Machine Learning Force Fields for Quantum Dots

    nlesc-nano/MLFF_QD’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Nov 28, 2024
  • AssertionLib Public

    A package for performing assertions and providing informative exception messages.

    nlesc-nano/AssertionLib’s past year of commit activity
    Python 1 Apache-2.0 1 0 3 Updated Feb 5, 2024
  • nano-CAT Public

    A collection of tools for the analysis of nanocrystals.

    nlesc-nano/nano-CAT’s past year of commit activity
    Python 3 2 3 4 Updated Feb 5, 2024
  • Tutorials Public

    A collection of tutorials for the analysis of nanocrystals.

    nlesc-nano/Tutorials’s past year of commit activity
    Python 1 Apache-2.0 1 5 3 Updated Feb 5, 2024
  • Nano-Utils Public

    Utility functions used throughout the various nlesc-nano repositories.

    nlesc-nano/Nano-Utils’s past year of commit activity
    Python 1 Apache-2.0 1 0 3 Updated Feb 5, 2024
  • CAT Public

    A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

    nlesc-nano/CAT’s past year of commit activity
    Python 16 2 12 (1 issue needs help) 3 Updated Feb 5, 2024
  • flamingo Public

    Computation and filtering of molecular properties

    nlesc-nano/flamingo’s past year of commit activity
    Python 1 Apache-2.0 1 0 3 Updated Feb 5, 2024
  • CP2K-Parser Public

    A package for converting CP2K input files into PLAMS-compatible dictionaries.

    nlesc-nano/CP2K-Parser’s past year of commit activity
    Python 3 Apache-2.0 1 1 2 Updated Feb 1, 2024
  • auto-FOX Public

    A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

    nlesc-nano/auto-FOX’s past year of commit activity
    Python 9 LGPL-3.0 8 3 3 Updated Feb 1, 2024
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