Nanomaterial simulation packages

All

23 repositories

MLFF_QD
Public
Machine Learning Force Fields for Quantum Dots
Python
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GNU General Public License v3.0
•0•0•0•0•Updated Nov 27, 2024Nov 27, 2024
FuzzyQD
Public
Generating Fuzzy Band Structures of Quantum Dots from Density Functional Theory calculations
Python
•
GNU General Public License v3.0
•0•0•2•0•Updated Nov 22, 2024Nov 22, 2024
AssertionLib
Public
A package for performing assertions and providing informative exception messages.
testing unit-testing assertions python-3-6 python-3 assertion-library assertion python-3-7 python-3-8 python-3-9
Python
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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 chemistry python-3-6 python-3-7 scientific-workflow
Python
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Other
•2•3•3•4•Updated Feb 5, 2024Feb 5, 2024
Tutorials
Public
A collection of tutorials for the analysis of nanocrystals.
science documentation automation chemistry quantum-mechanics molecular-mechanics
Python
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Apache License 2.0
•1•1•5•3•Updated Feb 5, 2024Feb 5, 2024
Nano-Utils
Public
Utility functions used throughout the various nlesc-nano repositories.
python libraries
Python
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Apache License 2.0
•1•1•0•3•Updated Feb 5, 2024Feb 5, 2024
CAT
Public
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
python science automation chemistry quantum-mechanics scientific-workflows molecular-mechanics
Python
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Other
•2•16•12•3•Updated Feb 5, 2024Feb 5, 2024
flamingo
Public
Computation and filtering of molecular properties
molecular-simulation quantum-chemistry insilico nanomaterials
Python
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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 python-3-5 python-3 cp2k python-3-7 plams
Python
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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 quantum-mechanics molecular-mechanics forcefield forcefield-parameterization
Python
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GNU Lesser General Public License v3.0
•8•9•3•3•Updated Feb 1, 2024Feb 1, 2024
auto-FOX-data
Public
A repository with MD data used by the Auto-FOX tests
Python
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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
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Other
•2•0•0•3•Updated Jan 1, 2024Jan 1, 2024
ceiba
Public
Web service to manage scientific simulation data
python graphql scientific-computing web-service workflow-automation
Python
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Apache License 2.0
•1•4•3•3•Updated Dec 11, 2023Dec 11, 2023
GMP
Public
Unofficial mirror of the GMP repository
C
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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
•69•0•0•5•Updated Jul 25, 2023Jul 25, 2023
swan
Public
Statistical models to predict new materials
python machine-learning quantum-chemistry material-science
Python
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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 chemistry python-3-6 python-3-7 python-3-8
Python
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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
Python
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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
MATCH
Public
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
chemistry perl force-fields partial-charges parameterization molecular-graph atom-typing
Rich Text Format
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GNU General Public License v3.0
•0•0•0•0•Updated Mar 14, 2022Mar 14, 2022
e3nn
Public
A modular framework for neural networks with Euclidean symmetry
Python
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Other
•148•0•0•0•Updated Feb 24, 2021Feb 24, 2021
scscore
Public
Roff
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MIT License
•43•0•0•0•Updated Feb 5, 2018Feb 5, 2018