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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 19 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 11 8

  4. nano-CAT nano-CAT Public

    A collection of tools for the analysis of nanocrystals.

    Python 4 2

  5. ceiba ceiba Public

    Web service to manage scientific simulation data

    Python 4 1

  6. CP2K-Parser CP2K-Parser Public

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

    Python 3 1

Repositories

Showing 10 of 25 repositories
  • MLFF_QD Public

    Machine Learning Force Fields for Quantum Dots

    Python 2 GPL-3.0 0 0 0 Updated Mar 7, 2025
  • FuzzyQD Public

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

    Python 0 GPL-3.0 1 2 0 Updated Feb 19, 2025
  • Tutorials Public

    A collection of tutorials for the analysis of nanocrystals.

    Python 1 Apache-2.0 1 5 3 Updated Jan 31, 2025
  • Quantum-Dots-Models-Library-for-DFT-Simulations Public
    1 0 0 0 Updated Dec 27, 2024
  • nano-qmflows Public

    This is a forked repository with some changes on the original

    Python 0 Apache-2.0 0 0 5 Updated Dec 12, 2024
  • AssertionLib Public

    A package for performing assertions and providing informative exception messages.

    Python 1 Apache-2.0 1 0 3 Updated Feb 5, 2024
  • nano-CAT Public

    A collection of tools for the analysis of nanocrystals.

    Python 4 2 3 4 Updated Feb 5, 2024
  • Nano-Utils Public

    Utility functions used throughout the various nlesc-nano repositories.

    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.

    Python 19 2 12 (1 issue needs help) 3 Updated Feb 5, 2024
  • flamingo Public

    Computation and filtering of molecular properties

    Python 1 Apache-2.0 1 0 3 Updated Feb 5, 2024
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