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The Top 19 C Plus Plus Computational Chemistry Open Source Projects

Open source projects categorized as C Plus Plus Computational Chemistry
Categories > Programming Languages > C Plus Plus
Categories > Computational Chemistry
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44most recent commit 3 months agopypi deepmd-kit} Downloads
Psi4 ⭐ 875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
most recent commit 3 months ago
Gnina ⭐ 495
A deep learning framework for molecular docking
most recent commit 4 months ago
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30most recent commit 3 months agopypi freud-analysis} Downloads
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15most recent commit 5 months ago
Loos ⭐ 114
LOOS: a lightweight object-oriented structure analysis library
total releases 2most recent commit 3 months ago
Sparrow ⭐ 71
dependent packages 1total releases 3most recent commit 5 months ago
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
most recent commit 9 months ago
Mrchem ⭐ 24
MultiResolution Chemistry
total releases 4most recent commit 3 months ago
Serenity ⭐ 24
The release-only repository of the subsystem focused quantum chemistry code Serenity
most recent commit 5 months ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5most recent commit 4 years ago
Molfunc ⭐ 20
fast functionalisation of molecules
total releases 8most recent commit 2 years ago
Qcmaquis ⭐ 20
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
most recent commit a year ago
Readuct ⭐ 16
most recent commit 5 months ago
Irc ⭐ 15
Transfrormation between Cartesian coordinates and redundant internal coordinates
most recent commit 2 years ago
Chimes_calculator ⭐ 14
Tools to interface ChIMES with various external codes.
dependent packages 1total releases 2most recent commit 4 months ago
Seing ⭐ 7
Fast and easy fingerprints computation of atomic and molecular systems for machine learning studies.
most recent commit 2 years ago
Utilities ⭐ 6
most recent commit 5 months ago
Rho2_ops ⭐ 5
Given the 2-RDM matrix in primitives and the gaussian primitives basis, RHO2_OPS can compute Intracule, Extracule, and Total Position Spread.
most recent commit 6 months ago
The 5 Most Depended On C Plus Plus Computational Chemistry Open Source Projects
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30latest release November 28, 2023most recent commit 3 months agopypi freud-analysis} Downloads
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44latest release October 27, 2023most recent commit 3 months agopypi deepmd-kit} Downloads
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
Chimes_calculator ⭐ 14
Tools to interface ChIMES with various external codes.
dependent packages 1total releases 2latest release May 06, 2022most recent commit 4 months ago
Sparrow ⭐ 71
dependent packages 1total releases 3latest release September 14, 2022most recent commit 5 months ago
The 9 Latest Releases In C Plus Plus Computational Chemistry Open Source Projects
Freud ⭐ 248
Powerful, efficient particle trajectory analysis in scientific Python.
dependent packages 8total releases 30latest release November 28, 2023most recent commit 3 months agopypi freud-analysis} Downloads
Deepmd Kit ⭐ 1,303
A deep learning package for many-body potential energy representation and molecular dynamics
dependent packages 2total releases 44latest release October 27, 2023most recent commit 3 months agopypi deepmd-kit} Downloads
Loos ⭐ 114
LOOS: a lightweight object-oriented structure analysis library
total releases 2latest release November 01, 2022most recent commit 3 months ago
Mrchem ⭐ 24
MultiResolution Chemistry
total releases 4latest release September 27, 2022most recent commit 3 months ago
Sparrow ⭐ 71
dependent packages 1total releases 3latest release September 14, 2022most recent commit 5 months ago
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
Chimes_calculator ⭐ 14
Tools to interface ChIMES with various external codes.
dependent packages 1total releases 2latest release May 06, 2022most recent commit 4 months ago
Molfunc ⭐ 20
fast functionalisation of molecules
total releases 8latest release November 08, 2021most recent commit 2 years ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5latest release June 02, 2020most recent commit 4 years ago
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