A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
☆17Apr 24, 2026Updated 5 months ago
Alternatives and similar repositories for mikimo
Users that are interested in mikimo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated 2 weeks ago
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆17Oct 4, 2026Updated last week
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 10 months ago
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated last year
- 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.
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 10 months ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 6 months ago
- ☆33Jul 24, 2026Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated 2 weeks ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- A simple X11 molecular viewer☆24Sep 15, 2026Updated 3 weeks ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆53Jan 21, 2026Updated 8 months ago
- ☆14Sep 29, 2026Updated 2 weeks 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.
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆87May 8, 2021Updated 5 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆17Sep 17, 2025Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆55Jun 29, 2026Updated 3 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated 3 weeks ago
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆27Jul 23, 2024Updated 2 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years 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.
- ☆22Aug 31, 2020Updated 6 years ago
- This package makes it easier for you to draw beautiful ternary diagram without pymatgen.☆23Jun 29, 2026Updated 3 months ago
- Tutorials for using the pymatgen library☆82Sep 29, 2026Updated last week
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Updated this week
- ☆25Nov 10, 2020Updated 5 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated 3 weeks ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆32Aug 28, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 5, 2026Updated last week
- ☆82Oct 8, 2024Updated 2 years ago