Theochem

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37 repositories

denspart
Public
Atoms-in-molecules density partitioning schemes based on stockholder recipe
Python
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GNU General Public License v3.0
•11•22•5•1•Updated Jan 27, 2025Jan 27, 2025
tinydft
Public
A minimalistic atomic Density Functional Theory (DFT) code
Python
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GNU General Public License v3.0
•26•124•1•1•Updated Jan 27, 2025Jan 27, 2025
B3clf
Public
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
bioinformatics classification drug-design permeability imbalanced-learning molecular-modeling imbalanced-classification blood-brain-barrier cns-drug
Python
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GNU General Public License v3.0
•4•9•0•0•Updated Jan 19, 2025Jan 19, 2025
AtomDBdata
Public
Data for AtomDB
Shell
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GNU General Public License v3.0
•2•2•2•0•Updated Jan 17, 2025Jan 17, 2025
Selector
Public
Python library of algorithms for selecting diverse subsets of data for machine-learning.
variable-selection chemical-diversity compound-selection maximum-diversity-molecule maximum-dissimilarity-search compound-acquisition chemical-library-design
Jupyter Notebook
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GNU General Public License v3.0
•22•23•11•1•Updated Jan 6, 2025Jan 6, 2025
ModelHamiltonian
Public
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
quantum-chemistry ising-model heisenberg-model hubbard-model huckel-method model-hamiltonians pariser-parr-pople-model electronegativity-equalization fcidump richardson-gaudin-model
Python
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GNU Lesser General Public License v3.0
•17•32•2•1•Updated Jan 2, 2025Jan 2, 2025
AtomDB
Public
An Extended Periodic Table of Neutral and Charged Atomic Species
Jupyter Notebook
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GNU General Public License v3.0
•15•19•13•3•Updated Dec 28, 2024Dec 28, 2024
procrustes
Public
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
optimization gpa procrustes optimization-algorithms quadratic-assignment-problem matrix-transformations generalized-procrustes-analysis procrustes-analysis orthogonal-procrustes-problem symmetric-procrustes-problem
Python
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GNU General Public License v3.0
•22•115•15•3•Updated Dec 26, 2024Dec 26, 2024
PyCI
Public
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
C++
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GNU General Public License v3.0
•11•18•15•15•Updated Dec 13, 2024Dec 13, 2024
matrix-permanent
Public
Evaluates the permanent of a (possibly rectangular) matrix
C++
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GNU General Public License v3.0
•2•5•3•0•Updated Nov 24, 2024Nov 24, 2024
BFit
Public
Fit a convex sum of positive basis functions to any probability distribution
Python
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GNU General Public License v3.0
•4•6•1•3•Updated Nov 6, 2024Nov 6, 2024
grid
Public
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
python integration interpolation computational-chemistry quantum-chemistry partial-differential-equations quadrature clenshaw-curtis numerical-integration coordinate-transformation
Python
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GNU Lesser General Public License v3.0
•19•47•17•6•Updated Nov 1, 2024Nov 1, 2024
horton3
Public
HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x
Jupyter Notebook
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GNU General Public License v3.0
•3•5•2•0•Updated Oct 29, 2024Oct 29, 2024
cuGBasis
Public
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
python gpu quantum cuda computational-chemistry quantum-chemistry electron-density conceptual-dft atoms-in-molecules qtaim
Cuda
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GNU Lesser General Public License v3.0
•4•7•5•0•Updated Oct 25, 2024Oct 25, 2024
horton
Public
HORTON: Helpful Open-source Research TOol for N-fermion systems
Python
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GNU General Public License v3.0
•40•94•32•5•Updated Oct 11, 2024Oct 11, 2024
.github
Public
Guidelines for various activities and initiative with QC-Devs
Creative Commons Attribution Share Alike 4.0 International
•0•7•2•2•Updated Oct 8, 2024Oct 8, 2024
gbasis
Public
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Jupyter Notebook
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GNU Lesser General Public License v3.0
•23•43•13•8•Updated Oct 2, 2024Oct 2, 2024
iodata
Public
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema molecular-dynamics computational-biology computational-chemistry molecular-simulation computational-physics molecular-dynamics-simulation file-converter quantum-chemistry file-conversion
Python
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GNU Lesser General Public License v3.0
•48•135•31•2•Updated Sep 18, 2024Sep 18, 2024
resummation
Public
Python
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MIT License
•0•2•1•0•Updated Sep 11, 2024Sep 11, 2024
NICE.jl
Public
Julia
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MIT License
•2•2•2•1•Updated May 31, 2024May 31, 2024
chemtools
Public
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
conceptual-dft population-analysis atoms-in-molecules molecular-orbital-theory density-matrices kinetic-energy-density
Python
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GNU General Public License v3.0
•22•50•3•5•Updated May 23, 2024May 23, 2024
gopt
Public
Python library for optimizing molecular structures and determining chemical reaction pathways.
quantum-chemistry chemical-reactions geometry-optimization reaction-path
Python
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GNU Lesser General Public License v3.0
•3•13•3•0•Updated May 3, 2024May 3, 2024
cgbasis
Public
C++ library for Gaussian basis function evaluation & integrals
C++
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GNU Lesser General Public License v3.0
•4•8•18•0•Updated Feb 6, 2024Feb 6, 2024
cgrid
Public
C++ version of horton (2.x) grid functionality
C++
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GNU General Public License v3.0
•1•4•3•0•Updated Feb 1, 2024Feb 1, 2024
B3DB
Public
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Jupyter Notebook
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Creative Commons Zero v1.0 Universal
•27•50•4•1•Updated Jul 18, 2023Jul 18, 2023
roberto
Public
Collection of configurable development workflows
python cpp continuous-integration quality-assurance workflow-automation
Python
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GNU General Public License v3.0
•2•5•2•0•Updated May 8, 2023May 8, 2023
fanpy
Public
Projectively-optimized geminal and "fancyCI" wavefunctions
Python
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Other
•2•17•16•3•Updated Aug 18, 2022Aug 18, 2022
cardboardlint
Public
Cheap lint solution for PRs
cplusplus linting continuous-integration python3 pycodestyle cppcheck pylint pydocstyle
Python
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GNU General Public License v3.0
•7•2•4•1•Updated Mar 25, 2021Mar 25, 2021
derivcheck
Public
Derivcheck provides a robust and very sensitive checker of analytic partial derivates
Python
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GNU General Public License v3.0
•1•6•0•0•Updated Jan 17, 2021Jan 17, 2021
cellcutoff
Public
Library for periodic boundary conditions and real-space cutoff calculations
C++
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GNU General Public License v3.0
•2•1•2•0•Updated May 7, 2019May 7, 2019