breezerider/pSSAlib

The pSSAlib provides a complete and concise implementation of the most efficient partial-propensity methods for exact stochastic chemical kinetics.

Language: C++ - Size: 17.5 MB - Last synced: about 22 hours ago - Pushed: 1 day ago - Stars: 1 - Forks: 0

Kinetica-jl/Kinetica.jl

Automated chemical reaction networking with long-timescale kinetic simulations in Julia

Language: Julia - Size: 13.5 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 0 - Forks: 0

ReactionMechanismGenerator/T3

The Tandem Tool (T3) for automated chemical kinetic model development

Language: Python - Size: 15.1 MB - Last synced: 8 days ago - Pushed: 9 days ago - Stars: 11 - Forks: 4

kmcos/kmcos

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

Language: Fortran - Size: 29.6 MB - Last synced: 14 days ago - Pushed: 7 months ago - Stars: 16 - Forks: 16

copasi/COPASI

COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.

Language: Component Pascal - Size: 105 MB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 87 - Forks: 28

sbednarz/slimmc

A Monte Carlo simulation program of radical polymerization kinetics

Language: Nim - Size: 548 KB - Last synced: 22 days ago - Pushed: 23 days ago - Stars: 1 - Forks: 0

SUNCAT-Center/CatKit

General purpose tools for high-throughput catalysis

Language: Python - Size: 24.9 MB - Last synced: 27 days ago - Pushed: 4 months ago - Stars: 79 - Forks: 48

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: about 1 month ago - Pushed: about 1 month ago - Stars: 48 - Forks: 7

KineticPreProcessor/KPP

The KPP kinetic preprocessor is a software tool that assists the computer simulation of chemical kinetic systems

Language: Fortran - Size: 6.3 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 18 - Forks: 10

reaktoro/reaktoro

a unified framework for modeling chemically reactive systems

Language: C++ - Size: 63.5 MB - Last synced: about 1 month ago - Pushed: 2 months ago - Stars: 147 - Forks: 50

Andemanden/ChemVisual

A chemical visualization and calculation program

Language: JavaScript - Size: 6.51 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

bjodah/chempy

⚗ A package useful for chemistry written in Python

Language: Python - Size: 16.9 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 510 - Forks: 75

nvictus/Gillespie

Gillespie Stochastic Simulation Algorithm

Language: Matlab - Size: 176 KB - Last synced: about 2 months ago - Pushed: almost 11 years ago - Stars: 13 - Forks: 2

HugoMVale/polykin

Polymerization kinetics python package

Language: Python - Size: 8.48 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 3 - Forks: 0

SUNCAT-Center/catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Language: Python - Size: 9.69 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 86 - Forks: 98

DENG-MIT/reactorch

A Differentiable Reacting Flow Simulation Package in PyTorch

Language: Python - Size: 937 KB - Last synced: 13 days ago - Pushed: over 2 years ago - Stars: 40 - Forks: 30

pallada-92/dna-3d-engine

3d engine implementation in DNA code!

Size: 116 KB - Last synced: 4 months ago - Pushed: over 3 years ago - Stars: 542 - Forks: 26

geem-lab/overreact-guide

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

Language: Jupyter Notebook - Size: 3.95 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 6 - Forks: 2

tdinelli/OpenSMOKEpp_Interfaces

This repository contains interfaces for python to the OpenSMOKE++ framework

Language: C++ - Size: 143 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

SayYoungMan/EAF_modelling

MATLAB modelling of Electric Arc Furnace under continuous operation.

Language: MATLAB - Size: 2.95 MB - Last synced: 4 months ago - Pushed: 7 months ago - Stars: 3 - Forks: 0

libantioch/antioch

C++ Chemical Kinetics, Thermodynaimics, and Transport Library

Language: C++ - Size: 7.04 MB - Last synced: 3 months ago - Pushed: about 2 years ago - Stars: 21 - Forks: 17

DENG-MIT/CRNN

Chemical Reaction Neural Network

Language: Julia - Size: 2.8 MB - Last synced: 5 months ago - Pushed: about 1 year ago - Stars: 61 - Forks: 15

MistraModel/KPP-Mistra

KPP - Custom version for the Mistra model

Language: Fortran - Size: 3.55 MB - Last synced: 6 months ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 2

geem-lab/overreact-data

Data used for testing overreact. Includes data related to a manuscript in preparation.

Size: 767 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 2 - Forks: 2

Serg-Norseman/ChemLab

Language: Java - Size: 7.78 MB - Last synced: 7 months ago - Pushed: over 6 years ago - Stars: 2 - Forks: 1

ctftamu/SL-GPS

Repository to create neural network architecture for dynamic chemistry reduction based on Global Pathway Selection

Language: Python - Size: 3.7 MB - Last synced: 4 months ago - Pushed: over 1 year ago - Stars: 6 - Forks: 1

SciML/ReactionNetworkImporters.jl

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

Language: Julia - Size: 2.03 MB - Last synced: about 2 months ago - Pushed: 2 months ago - Stars: 25 - Forks: 8

JuntaoHuang/multiscale-chemical-reaction

This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"

Language: Python - Size: 16.9 MB - Last synced: 6 months ago - Pushed: over 2 years ago - Stars: 7 - Forks: 2

wallytutor/CanteraPFR

Plug-flow reactor implemented with Cantera

Language: Python - Size: 577 KB - Last synced: 4 months ago - Pushed: over 5 years ago - Stars: 9 - Forks: 2

locuoco/stochastic-chemical-kinetics

Stochastic chemical kinetics using Gillespie algorithm and chemical master equation, application to enzyme kinetics

Language: C++ - Size: 4.7 MB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 0 - Forks: 0

zachariah-ibrahim/cell-free-protein-expression

A code to simulate the events of cell-free protein expression

Language: R - Size: 6.84 KB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 0

jeffrichardchemistry/pySiRC

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

Language: Python - Size: 233 MB - Last synced: 12 months ago - Pushed: over 2 years ago - Stars: 11 - Forks: 4

chicolucio/kinetics_generator

Generates chemical kinetics data.

Language: Jupyter Notebook - Size: 707 KB - Last synced: about 1 month ago - Pushed: over 4 years ago - Stars: 5 - Forks: 0

sebagodoy/stegoplot

Ab-initio thermodynamics and Reaction Energy Profiles

Language: Python - Size: 4.58 MB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 2 - Forks: 0

sbednarz/chemical-kinetics-simulator

An archive of source code of famous general-purpose, stand-alone stochastic chemical kinetics simulator (CKS)

Language: C++ - Size: 5.01 MB - Last synced: about 1 year ago - Pushed: about 8 years ago - Stars: 5 - Forks: 2

ppravatto/Binary-VQE

A simple implementation of a Variational Quantum Eigensolver routine with binary mapping based on Qiskit

Language: Python - Size: 206 KB - Last synced: 9 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0

konstantinosk31/Chemical-Reaction-Simulator

The user inserts a chemical reaction and the programme outputs n(t), C(t) (if appropriate) and U(t) plots by simulating the reaction.

Language: JavaScript - Size: 743 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 3 - Forks: 1

comocheng/jax-reactor

Differentiable and hardware accelerated chemical kinetics simulations in python using JAX

Language: Python - Size: 284 KB - Last synced: about 2 months ago - Pushed: over 3 years ago - Stars: 5 - Forks: 1

moataz-sabry/Apophis.jl

Combustion Analysis Package

Language: Julia - Size: 1.79 MB - Last synced: 1 day ago - Pushed: over 1 year ago - Stars: 3 - Forks: 0

kooi/reaction-rate-determination

Interactive chemical kinetics experiment. Goal is to determine the the partial orders of the given reaction (reactions are not simple reactions).

Language: HTML - Size: 11.7 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

srebughini/ASALI-KILA 📦

ASALI is an open-source software for solving gas thermodynamic and transport properties, catalytic reactors and chemical equilibrium calculations.

Language: C - Size: 791 KB - Last synced: over 1 year ago - Pushed: over 6 years ago - Stars: 2 - Forks: 3

norregaarden/bioscillators.com

Exploring biological networks with javascript

Language: HTML - Size: 10.1 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 3 - 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: over 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0

grosilho/sk-tau-rock_methods

A C++ implementation of SK-tau-ROCK methods

Language: C++ - Size: 1.09 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 0 - Forks: 0

maneetgoyal/chemical-kinetics-predictor

A data-driven tool to predict the reaction order of homogeneous gas-phase reactions. Includes machine learning experiments on the NIST Chemical Kinetics Database.

Language: HTML - Size: 55.9 MB - Last synced: over 1 year ago - Pushed: over 4 years ago - Stars: 14 - Forks: 2

chemcasts/chemcasts

World wide chemico community.Digital library and commuity portal for CHEMICAL engineers.

Language: JavaScript - Size: 764 KB - Last synced: 6 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0

sbednarz/scilab

Computer Modeling in Chemical Technology - Scilab worked examples

Language: Scilab - Size: 6.04 MB - Last synced: about 1 year ago - Pushed: about 3 years ago - Stars: 2 - Forks: 1

kneth/chemical-kinetics

A brief introduction to chemical kinetics

Language: TeX - Size: 32.2 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

DStarEpoch/Binary-Alloy-simulation

Simulations of binary alloy at different temperature

Language: Python - Size: 150 KB - Last synced: 12 months ago - Pushed: about 5 years ago - Stars: 0 - Forks: 0