Opensource software to model heterogeneous catalytic reactions. Based on Cantera
☆19Jan 18, 2024Updated 2 years ago
Alternatives and similar repositories for openmkm
Users that are interested in openmkm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆44Updated this week
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆10Jun 7, 2023Updated 3 years ago
- Object-oriented microkinetic modeling package using ASE☆21May 27, 2023Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 2 years ago
- ☆23Oct 9, 2025Updated 10 months ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Jul 30, 2026Updated 2 weeks ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Partial least squares regression☆10May 13, 2025Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A library to align rigid molecules and clusters☆13Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆124Aug 5, 2026Updated last week
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- Chemical Engineering at UP LaTeX templates☆10Sep 12, 2021Updated 4 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- PLS regression algorithm☆11Jun 7, 2026Updated 2 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ☆12Oct 9, 2025Updated 10 months ago
- Combine Excel Files!☆11Jan 10, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months ago
- Deep hybrid models: bridging discriminative and generative approaches https://cs.stanford.edu/~ermon/papers/uai2017_cr.pdf☆17Dec 3, 2017Updated 8 years ago
- General purpose tools for high-throughput catalysis☆105May 20, 2025Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- ☆16Sep 30, 2024Updated last year
- predicting AlogP with machine or deep learning☆10Feb 28, 2021Updated 5 years ago
- Training material based on webinar events☆10Oct 6, 2020Updated 5 years ago
- Computational Fluid Dynamics framework for heterogeneous reacting flows☆35Sep 15, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Global Spectra Deconvolution + Peak optimizer☆15Aug 3, 2026Updated last week
- ☆18Jul 29, 2024Updated 2 years ago
- Automated reaction pathway search for gas-phase molecules☆62Jul 2, 2026Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆50Jul 14, 2026Updated last month
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated 10 months ago