Theochem

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

theochem

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

theochem

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

theochem

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

theochem

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

theochem

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

theochem

A minimalistic atomic Density Functional Theory (DFT) code

theochem

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

theochem

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

theochem

Python library of algorithms for selecting diverse subsets of data for machine-learning.

theochem