mqcomplab

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14 repositories

MDANCE
Public
MDANCE is a flexible n-ary clustering package for all applications.
machine-learning algorithms clustering molecular-dynamics
Python
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MIT License
•4•41•0•0•Updated Oct 28, 2024Oct 28, 2024
Fanpy
Public
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
Python
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Other
•4•8•2•2•Updated Oct 21, 2024Oct 21, 2024
bitbirch
Public
BitBIRCH clustering algorithm
Python
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GNU Lesser General Public License v3.0
•12•32•1•1•Updated Oct 17, 2024Oct 17, 2024
iSIM
Public
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
cheminformatics clustering similarity sampling drug-design similarity-search chemical-space
Python
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MIT License
•10•33•1•1•Updated Oct 7, 2024Oct 7, 2024
PRIME
Public
protein structure prediction with precision
python algorithms proteins molecular-dynamics
Python
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MIT License
•1•17•0•0•Updated May 14, 2024May 14, 2024
esim
Public
Python
•1•0•0•0•Updated Jan 17, 2024Jan 17, 2024
fanpt_scripts
Public
scripts to run fanpt calculations
1•0•0•0•Updated Dec 13, 2023Dec 13, 2023
GemCC_Data
Public
Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.
data wavefunctions coupled-cluster strongly-correlated-systems geminals
1•5•0•0•Updated Sep 10, 2023Sep 10, 2023
SIE_descriptors
Public
quantifying specific ion effects through charge transfer models
python dft ions charge-transfer
Python
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MIT License
•1•3•0•0•Updated Apr 16, 2023Apr 16, 2023
MultipleComparisons
Public
Python
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GNU General Public License v3.0
•10•33•2•0•Updated Mar 18, 2022Mar 18, 2022
ChemDiversity
Public
Python
•2•2•0•0•Updated Oct 8, 2021Oct 8, 2021
tn_Comparisons
Public
Python
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GNU General Public License v3.0
•0•3•0•0•Updated Jun 8, 2021Jun 8, 2021
ParabolicSolvationEnergies
Public
Python
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GNU General Public License v3.0
•0•0•0•0•Updated Aug 25, 2020Aug 25, 2020
DonorNumberPrediction
Public
Predicting experimental donor number values using conceptual Density Functional Theory methods.
Python
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GNU General Public License v3.0
•1•0•0•0•Updated Aug 25, 2020Aug 25, 2020