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@nlesc-nano

Nanomaterial simulation packages

README.md

Nanomaterial simulation packages

Popular repositories

  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 7 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 21 repositories
  • 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 3 2 3 4 Updated Feb 5, 2024
  • Tutorials Public

    A collection of tutorials for the analysis of nanocrystals.

    Python 1 Apache-2.0 1 5 3 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 16 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
  • CP2K-Parser Public

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

    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.

    Python 7 LGPL-3.0 8 3 3 Updated Feb 1, 2024
  • auto-FOX-data Public

    A repository with MD data used by the Auto-FOX tests

    Python 0 LGPL-3.0 0 0 2 Updated Jan 1, 2024
  • nano-qmflows-manylinux Public

    Manylinux docker image with Nano-QMFlows C++ dependencies

    Python 0 2 0 3 Updated Jan 1, 2024
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