microkinetic model of chemical reaction, 微观动力学模型总结
☆17Sep 17, 2025Updated last year
Alternatives and similar repositories for microkinetic-model
Users that are interested in microkinetic-model are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Jul 24, 2026Updated 3 months ago
- ASE interface for fully constant potential with VASP☆46Oct 14, 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
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- Grand-Canonical Nudged Elastic Band☆11Sep 6, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆50Sep 16, 2025Updated last year
- 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
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- 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
- 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 7 months ago
- ☆82Oct 8, 2024Updated 2 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated 2 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 6 years ago
- ☆97Apr 16, 2025Updated last year
- 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.
- ☆17Dec 13, 2022Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated 2 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- ☆25Nov 10, 2020Updated 5 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- This package makes it easier for you to draw beautiful ternary diagram without pymatgen.☆23Jun 29, 2026Updated 4 months ago
- JDFTx: software for joint density functional theory☆105Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆128Oct 8, 2024Updated 2 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.
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- Tools for working with data from molecular dynamics simulations. Trajectory analysis, computational spectroscopy, density plots, distribu…☆11Dec 14, 2010Updated 15 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Slurm Examples☆10Aug 30, 2024Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months 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
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆37Jun 14, 2020Updated 6 years ago
- A cellular automaton for simulation solid state reactions☆20Updated this week
- 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.
- MXene Database. Contains structural and bandgap data for over 4000 MXene structures.☆16Apr 20, 2026Updated 6 months ago
- Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calc…☆12Jan 22, 2024Updated 2 years ago
- A VASP calculation monitor. Written in Rust☆32Mar 30, 2026Updated 7 months ago
- Book on Chemical Reactions and Dynamical Systems☆15Apr 11, 2023Updated 3 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆29Nov 20, 2025Updated 11 months ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 8 months ago
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 6 years ago