All

33 repositories

QDSpaceWebApp
Public
A WebApp for building and browsing Quantum Dots
HTML
•
MIT License
•0•0•0•2•Updated Mar 26, 2026Mar 26, 2026
MLFF_QD
Public
Machine Learning Force Fields for Quantum Dots
Python
•
GNU General Public License v3.0
•1•6•0•0•Updated Mar 25, 2026Mar 25, 2026
miniBSE
Public
A lightweight code to compute excitation energies using a simplified BSE
Python
•0•0•0•0•Updated Mar 18, 2026Mar 18, 2026
miniCAT
Public
A light version of the Compound Attachment Tool
Python
•
MIT License
•0•0•0•0•Updated Feb 14, 2026Feb 14, 2026
MLFF_QD_ChatBot
Public
Python
•
GNU General Public License v3.0
•0•0•0•2•Updated Feb 11, 2026Feb 11, 2026
FuzzyQD_2.0
Public
An accelerated library to compute fuzzy band structures of QDs
Python
•
MIT License
•1•0•0•0•Updated Jan 9, 2026Jan 9, 2026
charge_flow
Public
The charge_flow package analyzes and visualizes charge transfer among atoms and bonds in materials or molecules.
Python
•
MIT License
•0•0•0•0•Updated Nov 4, 2025Nov 4, 2025
Quantum-Dots-Models-Library-for-DFT-Simulations
Public
Python
•
MIT License
•1•5•0•0•Updated Oct 3, 2025Oct 3, 2025
QD_Builder
Public
A Python package for building quantum dot nanocrystals using Wulff construction, facet-dependent surface energies, and coordination-aware ligand passivation.
Python
•
MIT License
•0•0•0•0•Updated Sep 30, 2025Sep 30, 2025
SOC
Public
Python
•
MIT License
•0•0•0•0•Updated Sep 24, 2025Sep 24, 2025
CAT
Public
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
python science automation
python science automation chemistry quantum-mechanics scientific-workflows molecular-mechanics
Python
•
Other
•2•20•12•4•Updated Jun 5, 2025Jun 5, 2025
Tutorials
Public
A collection of tutorials for the analysis of nanocrystals.
science documentation automation
science documentation automation chemistry quantum-mechanics molecular-mechanics
Python
•
Apache License 2.0
•1•1•5•3•Updated Mar 27, 2025Mar 27, 2025
FuzzyQD
Public
Generating Fuzzy Band Structures of Quantum Dots from Density Functional Theory calculations
Python
•
GNU General Public License v3.0
•1•1•2•0•Updated Feb 19, 2025Feb 19, 2025
nano-qmflows
Public
This is a forked repository with some changes on the original
Python
•
Apache License 2.0
•0•0•0•5•Updated Dec 12, 2024Dec 12, 2024
AssertionLib
Public
A package for performing assertions and providing informative exception messages.
testing unit-testing assertions
testing unit-testing assertions python-3-6 python-3 assertion-library assertion python-3-7 python-3-8 python-3-9
Python
•
Apache License 2.0
•1•1•0•3•Updated Feb 5, 2024Feb 5, 2024
nano-CAT
Public
A collection of tools for the analysis of nanocrystals.
science workflow automation
science workflow automation chemistry python-3-6 python-3-7 scientific-workflow
Python
•
Other
•2•5•3•4•Updated Feb 5, 2024Feb 5, 2024
Nano-Utils
Public
Utility functions used throughout the various nlesc-nano repositories.
python libraries
python libraries
Python
•
Apache License 2.0
•1•1•0•3•Updated Feb 5, 2024Feb 5, 2024
flamingo
Public
Computation and filtering of molecular properties
molecular-simulation quantum-chemistry insilico
molecular-simulation quantum-chemistry insilico nanomaterials
Python
•
Apache License 2.0
•1•1•0•3•Updated Feb 5, 2024Feb 5, 2024
CP2K-Parser
Public
A package for converting CP2K input files into PLAMS-compatible dictionaries.
parsing dictionary python-3-6
parsing dictionary python-3-6 python-3-5 python-3 cp2k python-3-7 plams
Python
•
Apache License 2.0
•1•3•1•2•Updated Feb 1, 2024Feb 1, 2024
auto-FOX
Public
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
python science chemistry
python science chemistry quantum-mechanics molecular-mechanics forcefield forcefield-parameterization
Python
•
GNU Lesser General Public License v3.0
•8•12•3•3•Updated Feb 1, 2024Feb 1, 2024
auto-FOX-data
Public
A repository with MD data used by the Auto-FOX tests
Python
•
GNU Lesser General Public License v3.0
•0•0•0•2•Updated Jan 1, 2024Jan 1, 2024
nano-qmflows-manylinux
Public
Manylinux docker image with Nano-QMFlows C++ dependencies
Python
•
Other
•2•0•0•3•Updated Jan 1, 2024Jan 1, 2024
ceiba
Public
Web service to manage scientific simulation data
python graphql scientific-computing
python graphql scientific-computing web-service workflow-automation
Python
•
Apache License 2.0
•1•4•3•3•Updated Dec 11, 2023Dec 11, 2023
GMP
Public
Unofficial mirror of the GMP repository
C
•
GNU Lesser General Public License v3.0
•0•0•0•0•Updated Aug 2, 2023Aug 2, 2023
se3-transformer-public
Public
code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503
Python
•77•0•0•5•Updated Jul 25, 2023Jul 25, 2023
swan
Public
Statistical models to predict new materials
python machine-learning quantum-chemistry
python machine-learning quantum-chemistry material-science
Python
•
Apache License 2.0
•1•14•2•5•Updated May 9, 2023May 9, 2023
data-CAT
Public
A databasing framework for the Compound Attachment Tools package (CAT).
science automation database
science automation database chemistry python-3-6 python-3-7 python-3-8
Python
•
Other
•1•0•1•2•Updated May 9, 2023May 9, 2023
ceiba-cli
Public
command-line interface to compute and molecular properties from a database
client command-line web-service
client command-line web-service
Python
•
Apache License 2.0
•1•1•1•1•Updated May 9, 2023May 9, 2023
.github
Public
Apache License 2.0
•0•0•0•0•Updated May 9, 2023May 9, 2023
molecular-ML
Public
Collection of experiments predicting molecular properties with ML
Jupyter Notebook
•0•0•0•1•Updated Jun 8, 2022Jun 8, 2022

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Nanomaterial simulation packages

All

All

33 repositories

QDSpaceWebApp

MLFF_QD

miniBSE

miniCAT

MLFF_QD_ChatBot

FuzzyQD_2.0

charge_flow

Quantum-Dots-Models-Library-for-DFT-Simulations

QD_Builder

SOC

CAT

Tutorials

FuzzyQD

nano-qmflows

AssertionLib

nano-CAT

Nano-Utils

flamingo

CP2K-Parser

auto-FOX

auto-FOX-data

nano-qmflows-manylinux

ceiba

GMP

se3-transformer-public

swan

data-CAT

ceiba-cli

.github

molecular-ML

All

All

Repositories list

33 repositories