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iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.tinydft
A minimalistic atomic Density Functional Theory (DFT) codeprocrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.horton
HORTON: Helpful Open-source Research TOol for N-fermion systemschemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.denspart
Atoms-in-molecules density partitioning schemes based on stockholder recipefanpy
Projectively-optimized geminal and "fancyCI" wavefunctionsAtomDB
An Extended Periodic Table of Neutral and Charged Atomic SpeciesPyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.gopt
Python library for optimizing molecular structures and determining chemical reaction pathways.B3clf
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.cgbasis
C++ library for Gaussian basis function evaluation & integrals.github
Guidelines for various activities and initiative with QC-DevsBFit
Fit a convex sum of positive basis functions to any probability distributionderivcheck
Derivcheck provides a robust and very sensitive checker of analytic partial derivatescuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.roberto
Collection of configurable development workflowsmatrix-permanent
Evaluates the permanent of a (possibly rectangular) matrixmeanfield
HORTON module for SCF and HF/DFT methodscgrid
C++ version of horton (2.x) grid functionalityhorton3
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.xperiodic
Constants related to atomic elementscardboardlint
Cheap lint solution for PRsresummation
NICE.jl
AtomDBdata
Data for AtomDBcellcutoff
Library for periodic boundary conditions and real-space cutoff calculationsromin
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