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Search results for c plus plus computational chemistry

computational-chemistry x

19 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

A deep learning framework for molecular docking

Powerful, efficient particle trajectory analysis in scientific Python.

Chemfiles ⭐ 150

Library for reading and writing chemistry files

LOOS: a lightweight object-oriented structure analysis library

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

MultiResolution Chemistry

Serenity ⭐ 24

The release-only repository of the subsystem focused quantum chemistry code Serenity

A framework for rapidly mining structural information from the Protein Data Bank

fast functionalisation of molecules

Qcmaquis ⭐ 20

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Transfrormation between Cartesian coordinates and redundant internal coordinates

Chimes_calculator ⭐ 14

Tools to interface ChIMES with various external codes.

Fast and easy fingerprints computation of atomic and molecular systems for machine learning studies.

Utilities ⭐ 6

Given the 2-RDM matrix in primitives and the gaussian primitives basis, RHO2_OPS can compute Intracule, Extracule, and Total Position Spread.

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