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Nanomaterial simulation packages

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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 20 3

  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 12 8

  4. Orchestr.AI Orchestr.AI Public

    Machine Learning Force Fields Engines Suite

    Python 6 1

  5. nano-CAT nano-CAT Public

    A collection of tools for the analysis of nanocrystals.

    Python 5 2

  6. Quantum-Dots-Models-Library-for-DFT-Simulations Quantum-Dots-Models-Library-for-DFT-Simulations Public

    Python 5 2

Repositories

Showing 10 of 35 repositories
  • QD_Builder Public

    A Python package for building quantum dot nanocrystals using Wulff construction, facet-dependent surface energies, and coordination-aware ligand passivation.

    nlesc-nano/QD_Builder's past year of commit activity
    Python 0 MIT 0 0 0 Updated Sep 11, 2026
  • CdSe_Benchmark Public
    nlesc-nano/CdSe_Benchmark's past year of commit activity
    0 0 0 0 Updated Sep 11, 2026
  • Orchestr.AI Public

    Machine Learning Force Fields Engines Suite

    nlesc-nano/Orchestr.AI's past year of commit activity
    Python 6 GPL-3.0 1 0 1 Updated Sep 9, 2026
  • GroupWebpage Public

    Infante Group Website

    nlesc-nano/GroupWebpage's past year of commit activity
    TeX 0 0 0 1 Updated Aug 2, 2026
  • QDSpaceWebApp Public

    A WebApp for building and browsing Quantum Dots

    nlesc-nano/QDSpaceWebApp's past year of commit activity
    HTML 1 MIT 0 0 4 Updated Jul 16, 2026
  • charge_flow Public

    The charge_flow package analyzes and visualizes charge transfer among atoms and bonds in materials or molecules.

    nlesc-nano/charge_flow's past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 15, 2026
  • miniBSE Public

    A lightweight code to compute excitation energies using a simplified BSE

    nlesc-nano/miniBSE's past year of commit activity
    Python 1 0 0 0 Updated May 26, 2026
  • miniCAT Public

    A light version of the Compound Attachment Tool

    nlesc-nano/miniCAT's past year of commit activity
    Python 0 MIT 0 0 0 Updated Feb 14, 2026
  • MLFF_QD_ChatBot Public
    nlesc-nano/MLFF_QD_ChatBot's past year of commit activity
    Python 0 GPL-3.0 0 0 2 Updated Feb 11, 2026
  • FuzzyQD_2.0 Public

    An accelerated library to compute fuzzy band structures of QDs

    nlesc-nano/FuzzyQD_2.0's past year of commit activity
    Python 0 MIT 1 0 0 Updated Jan 9, 2026
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