development/libraries/science/chemistry

Molecule editor and visualizer

C++ and Python library for Polarizable Embedding

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids

Library and command-line utility for reading GDSII geometry files

Molecular point group symmetry lib

Portable C library of density functionals with van der Waals interactions for density functional t…

Modular computation tool chain library

Library of exchange-correlation functionals with arbitrary-order derivatives

Desktop integration of high performance computing resources

Molecular structure store for testing

Electronegativity equilibration model for atomic partial charges

Toolkit for molecular simulation using high performance GPU code

Toolkit for molecular simulation using high performance GPU code

Toolkit for molecular simulation using high performance GPU code

Molecular metadynamics library

C++ and Python library for Polarizable Embedding

Reimplementation of the DFT-D3 program

Light-weight tight-binding framework

C++ and Python library for Polarizable Embedding

Reimplementation of the DFT-D3 program

Light-weight tight-binding framework

Reimplementation of the DFT-D3 program

Light-weight tight-binding framework

Library of exchange-correlation functionals with arbitrary-order derivatives