VlachosGroup / openmkmLinks
Opensource software to model heterogeneous catalytic reactions. Based on Cantera
☆18Updated last year
Alternatives and similar repositories for openmkm
Users that are interested in openmkm are comparing it to the libraries listed below
Sorting:
- Automated reaction pathway search for gas-phase molecules☆59Updated this week
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 3 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- Project to setup and analyze interface calculations using density functional theory.☆22Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- ARC - Automatic Rate Calculator☆46Updated 2 weeks ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Supplementary scripts for Z1+ users☆15Updated 3 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆16Updated 2 months ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 3 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆10Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A package to process electrochemical results from atomistic simulations.☆15Updated 3 months ago
- Playmol is a(nother) software for building molecular models☆19Updated 2 years ago
- LigParGen python package version 2.3 (beta)☆13Updated 6 months ago
- Data Science for Materials Science☆65Updated this week
- Automated discovery of reaction Mechanisms and Kinetics☆25Updated 4 months ago
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Updated 3 years ago
- [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science☆38Updated 2 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated 2 weeks ago
- code for ZStruct-2☆14Updated last year
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆24Updated 3 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆84Updated last week