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Search results for c plus plus chemistry
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chemistry
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60 search results found
Openbabel
⭐
927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Psi4
⭐
875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Avogadro
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283
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Indigo
⭐
263
Universal cheminformatics toolkit, utilities and database search tools
N2p2
⭐
177
n2p2 - A Neural Network Potential Package
Chemfiles
⭐
150
Library for reading and writing chemistry files
Gpusimilarity
⭐
85
A Cuda/Thrust implementation of fingerprint similarity searching
Cocr
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78
OCR/OCSR on handwritting ⏣/chemical-structural-formulas with YOLO & CRNN models.
Mcmd
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74
Monte Carlo and Molecular Dynamics Simulation Package
Sparrow
⭐
71
Faunus
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61
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Chemps2
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55
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Forte
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46
Pelephysics
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46
A collection of physics databases and implementation code for use with the Pele suite of of codes
Prophet
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43
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
Aither
⭐
38
Repository for an in-progress 3D, block structured, explicit/implicit, Navier-Stokes solver.
Mpqc
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36
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Zero Rk
⭐
34
Zero-order Reaction Kinetics (Zero-RK) is a software package that simulates chemically reacting systems in a computationally efficient manner.
Fastchem
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33
An ultra-fast equilibrium chemistry
Simple Spectro
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31
Very cheap, autonomous and precise spectrophotometer for DIY biology and chemistry.
Spitfire
⭐
30
Spitfire is a Python/C++ library for constructing tabulated chemistry models and solving differential equations.
Gqcp
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29
The Ghent Quantum Chemistry Package for electronic structure calculations
Molassembler
⭐
28
Chemoinformatics toolkit with support for inorganic molecules
Dlbfoam 1.0
⭐
27
DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073
Dlbfoam
⭐
25
DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://arxiv.org/abs/2011.07978
Mrchem
⭐
24
MultiResolution Chemistry
Serenity
⭐
24
The release-only repository of the subsystem focused quantum chemistry code Serenity
Qc_tools
⭐
24
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
Molequeue
⭐
23
Desktop integration of high performance computing resources
Lemon
⭐
22
A framework for rapidly mining structural information from the Protein Data Bank
Molovol
⭐
20
MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.
Pbbam
⭐
20
PacBio BAM C++ library
Qcmaquis
⭐
20
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
Antioch
⭐
19
C++ Chemical Kinetics, Thermodynaimics, and Transport Library
Firstyear
⭐
18
This repository contains the work I've done in my first year along with some study materials which I had collected.
Ggl
⭐
16
Graph Grammar Library
Readuct
⭐
16
Lichem_qmmm
⭐
16
Symbiotic computational chemistry; Public repository.
Irc
⭐
15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Xdrawchem
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14
XDrawChem is a two-dimensional molecule drawing program.
Molpher Lib
⭐
12
C++/Python Library for Systematic Chemical Space Exploration
Proteindf
⭐
12
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Opencap
⭐
12
An open source program for the description of metastable electronic states in molecules.
Squirm3
⭐
12
Artificial chemistry
Vespucci
⭐
12
A free (open source), cross-platform tool for spectroscopic data analysis and imaging
Camb
⭐
11
Mongochem
⭐
10
Qt MongoDB desktop cheminformatics application - this project is no longer active
Avogadrolibs Cp2k
⭐
8
CP2K input generator for Avogadro 2
Molecule Viewer
⭐
8
3D chemical molecule visualizer for XYZ files.
Pymembrane
⭐
8
Advanced Coarse-Grained Membrane Simulation
Mechanochemiga
⭐
8
The mechanoChemIGA code is an isogeometric analysis based code used to solve the partial differential equations describing solid mechanics (including gradient elasticity) and chemistry (including the Cahn-Hilliard phase field model). It is built on the PetIGA library [https://bitbucket.org/dalcinl/petiga/].
Coulombgalore
⭐
7
C++ Library for Electrostatics
Neos
⭐
7
Chemistry/Biology programming project
Modelgui
⭐
7
CLASS model
Utilities
⭐
6
Camb_old
⭐
6
chemistry aware model builder
Libnxc
⭐
6
A library for using machine-learned exchange-correlation functionals for density-functional theory
Stringmol
⭐
5
Automata Chemistry
Mulch
⭐
5
A Chemistry Chemical Equation C++ Library
Occ
⭐
5
Open Computational Chemistry in C++
Sol Invictus
⭐
5
A game where a roomba discovers amino-acid
Hirshfeld
⭐
5
Calculate Hirshfeld Charge (Quantum Chemistry)
Crnsimul
⭐
5
An application for simulating Chemical Reaction Networks
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