Python Multiscale Thermochemistry Toolbox (pMuTT)
☆48Jul 13, 2025Updated last year
Alternatives and similar repositories for pMuTT
Users that are interested in pMuTT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆21Jan 18, 2024Updated 2 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆128Oct 8, 2024Updated 2 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 11 years ago
- Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application☆38Sep 28, 2026Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- General purpose tools for high-throughput catalysis☆107May 20, 2025Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 29, 2020Updated 6 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 4 years ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated 2 years ago
- Object-oriented microkinetic modeling package using ASE☆21Oct 11, 2026Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Reaction Model MetaData (RMMD) is a schema and file format for sharing reaction models and their provenance.☆11Oct 9, 2026Updated 3 weeks ago
- ☆17Jun 6, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python-based real-space Kohn-Sham DFT accelerated by machine-learned charge density (J. Comput. Chem.)☆18Updated this week
- ☆79Jun 17, 2026Updated 4 months ago
- ☆11Oct 16, 2026Updated 2 weeks ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆82Oct 8, 2024Updated 2 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 4 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆29Aug 14, 2019Updated 7 years ago
- ☆77Mar 19, 2021Updated 5 years ago
- ☆10Jun 7, 2023Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- ☆13Nov 9, 2025Updated 11 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆540Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆179Oct 23, 2026Updated last week
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Finite Element Discharge Modelling code☆13Feb 17, 2025Updated last year
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago