Projects in Awesome Lists by theochem

https://github.com/theochem/iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

computational-biology computational-chemistry computational-physics data-parsing file-conversion file-converter file-format-converter file-format-library file-formats input-output json-schema molecular-dynamics molecular-dynamics-simulation molecular-electronic-structure molecular-mechanics molecular-simulation quantum-chemistry quantum-chemistry-packages quantum-chemistry-programs theoretical-chemistry

Last synced: 06 Oct 2025

https://github.com/theochem/tinydft

A minimalistic atomic Density Functional Theory (DFT) code

Last synced: 05 Apr 2025

https://github.com/theochem/procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

chemical-structure-similarity generalized-procrustes-analysis generalized-procrustes-problem gpa matrix-transformations molecular-alignment optimization optimization-algorithms orthogonal-procrustes-problem permutation-procrustes-problem procrustes procrustes-analysis quadratic-assignment-problem rotational-procrustes-problem softassign-method symmetric-procrustes-problem

Last synced: 07 Apr 2025

https://github.com/theochem/horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

Last synced: 05 Apr 2025

https://github.com/theochem/grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

clenshaw-curtis computational-chemistry coordinate-transformation cubature integration interpolation lebedev numerical-differentiation numerical-integration partial-differential-equations python quadrature quantum-chemistry quantum-chemistry-packages

Last synced: 05 Apr 2025

https://github.com/theochem/b3db

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

Last synced: 06 May 2025

https://github.com/theochem/chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

atoms-in-molecules conceptual-dft density-matrices kinetic-energy-density molecular-orbital-theory population-analysis

Last synced: 21 Aug 2025

https://github.com/theochem/gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

Last synced: 05 Apr 2025

https://github.com/theochem/modelhamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

chatgpt electronegativity-equalization extended-hubbard fcidump heisenberg-model hubbard-model huckel-method ising-model lattice-model model-hamiltonians pariser-parr-pople-model quantum-chemistry richardson-gaudin-model tju-model

Last synced: 23 Aug 2025

https://github.com/theochem/atomdb

An Extended Periodic Table of Neutral and Charged Atomic Species

Last synced: 06 May 2025

https://github.com/theochem/selector

Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.

chemical-diversity chemical-library-design compound-acquisition compound-selection maximum-dissimilarity-search maximum-diversity-molecule variable-selection

Last synced: 07 Apr 2025

https://github.com/theochem/denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

Last synced: 06 May 2025

https://github.com/theochem/pyci

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

Last synced: 06 May 2025

https://github.com/theochem/fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions

Last synced: 16 Oct 2025

https://github.com/theochem/gopt

Python library for optimizing molecular structures and determining chemical reaction pathways.

chemical-reactions geometry-optimization quantum-chemistry reaction-path

Last synced: 06 May 2025

https://github.com/theochem/cugbasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

atoms-in-molecules computational-chemistry conceptual-dft cuda electron-density gpu python qtaim quantum quantum-chemistry theoretical-chemistry

Last synced: 17 Jan 2026

https://github.com/theochem/b3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

bioinformatics blood-brain-barrier classification cns-drug drug-design imbalanced-classification imbalanced-learning molecular-modeling permeability

Last synced: 24 Oct 2025

https://github.com/theochem/cgbasis

C++ library for Gaussian basis function evaluation & integrals

Last synced: 12 Oct 2025

https://github.com/theochem/.github

Guidelines for various activities and initiative with QC-Devs

Last synced: 15 Feb 2026

https://github.com/theochem/bfit

Fit a convex sum of positive basis functions to any probability distribution

Last synced: 03 Jul 2025

https://github.com/theochem/matrix-permanent

Evaluates the permanent of a (possibly rectangular) matrix

Last synced: 07 Mar 2026

https://github.com/theochem/derivcheck

Derivcheck provides a robust and very sensitive checker of analytic partial derivates

Last synced: 09 Jul 2025

https://github.com/theochem/horton3

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

Last synced: 06 May 2025

https://github.com/theochem/roberto

Collection of configurable development workflows

continuous-integration cpp python quality-assurance workflow-automation

Last synced: 22 Jun 2025

Last synced: 13 May 2025