GitHub topics: thermochemistry
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.17 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 49 - Forks: 8
patonlab/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language: Python - Size: 36 MB - Last synced at: 5 days ago - Pushed at: 9 months ago - Stars: 145 - Forks: 52
jjofres/debyetools
Tools for calculation of thermodynamic properties using the Debye approximation
Language: PostScript - Size: 153 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 1 - Forks: 0
americocunhajr/CRFlowLib
CRFlowLib is a collection of computational libraries to simulate chemically reacting flows employing ISAT algorithm.
Language: C - Size: 30 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 8 - Forks: 2
VlachosGroup/pMuTT
Python Multiscale Thermochemistry Toolbox (pMuTT)
Language: Python - Size: 73.8 MB - Last synced at: 25 days ago - Pushed at: 6 months ago - Stars: 45 - Forks: 24
CombustionToolbox/combustion_toolbox
A MATLAB-GUI based open-source tool for solving gaseous combustion problems
Language: MATLAB - Size: 83 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 31 - Forks: 13
americocunhajr/PaSR-SDE
PaSR-SDE is a code to simulate premixed turbulent combustion in a partially stirred reactor using stochastic mixing models.
Language: MATLAB - Size: 2.67 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 7 - Forks: 1
FGBASTANTE/Utils_EME_Blast
Utilidades docentes para las prácticas de las asignaturas de explosivos y voladuras impartidas en las titulaciones de Minas de la Escuela de Minas y Energía de la Universidad de Vigo
Size: 31.4 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
mrodobbe/chemperium
Machine learning for molecular property prediction
Language: Python - Size: 649 MB - Last synced at: 22 days ago - Pushed at: 7 months ago - Stars: 6 - Forks: 2
CombustionToolbox/combustion_pytoolbox
A Python based open-source tool for solving gaseous combustion problems
Language: Python - Size: 4.94 MB - Last synced at: about 1 month ago - Pushed at: 7 months ago - Stars: 6 - Forks: 4
lcpp-org/crane
A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
Language: C - Size: 4.54 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 21 - Forks: 20
eljost/thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
Language: Python - Size: 1.47 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 25 - Forks: 6
ghutchis/conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
Language: HTML - Size: 42.3 MB - Last synced at: 10 days ago - Pushed at: almost 5 years ago - Stars: 23 - Forks: 4
bobbypaton/GoodVibes Fork of patonlab/GoodVibes
Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
Language: Python - Size: 35.9 MB - Last synced at: 4 months ago - Pushed at: 11 months ago - Stars: 1 - Forks: 0
geem-lab/overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
Language: Python - Size: 96.3 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 48 - Forks: 7
geem-lab/overreact-guide
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
Language: Jupyter Notebook - Size: 3.95 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 2
brendangerardlucas/thermo_pah
Statistical analysis of the thermochemistry of polycyclic aromatic hydrocarbons (PAHs) with google AppsScript and Scikit-learn based on calculations by Blanquart and Pitsch.
Language: Jupyter Notebook - Size: 4.38 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
lmmentel/panthera
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
Language: Python - Size: 9.27 MB - Last synced at: 18 days ago - Pushed at: almost 2 years ago - Stars: 5 - Forks: 1
moldis-group/pople
Content for the site https://moldis-group.github.io/pople/
Language: Python - Size: 5.64 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 4
geem-lab/overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
Size: 767 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 2
mrodobbe/GauL-HDAD
Machine learning method for predicting molecular properties
Language: Python - Size: 21.2 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 1
pcubillos/CubillosEtal2019_rate
Compendium for Cubillos et al. (2019): Towards More Reliable Analytic Thermochemical-Equilibrium Abundances
Language: Python - Size: 42 KB - Last synced at: almost 2 years ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 0
soap-tastes-ok/thermo-ml
Thermodynamics powered by Machine Learning
Language: Python - Size: 1.15 MB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 8 - Forks: 1
zhaoqy1996/TCIT_thermo
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
Language: Python - Size: 12.5 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 0
mizu-bai/Netsuriki.jl
Thermochemistry Package Implemented in Pure Julia
Language: Julia - Size: 43.9 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
stigrs/chemapps
ChemApps provides a suite of utility tools and programs for thermochemistry and chemical kinetics
Language: C++ - Size: 12.3 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0
ElsevierSoftwareX/SOFTX-D-21-00048 Fork of spectroscopy/HeNDS
HeNDS: A program for calculating average Helium NanoDroplet Sizes. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711021000480
Size: 23.4 KB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 0
EnriquePH/EXPLOCAL
Explosives Calculation: Compute the main theoretical characteristics of explosives.
Language: HTML - Size: 14.3 MB - Last synced at: over 2 years ago - Pushed at: over 8 years ago - Stars: 1 - Forks: 0
