microkinetic model of chemical reaction, 微观动力学模型总结
☆16Sep 17, 2025Updated 7 months ago
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:
- ☆30Jan 4, 2026Updated 4 months ago
- ASE interface for fully constant potential with VASP☆43Oct 14, 2024Updated last year
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 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
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 3 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆32Jun 14, 2020Updated 5 years ago
- ☆82Apr 16, 2025Updated last year
- Slurm Examples☆10Aug 30, 2024Updated last year
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆15Apr 24, 2026Updated last week
- 所有有关图书☆25Jun 12, 2023Updated 2 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.
- Book on Chemical Reactions and Dynamical Systems☆15Apr 11, 2023Updated 3 years ago
- Typst template for ZJU☆35Nov 2, 2025Updated 6 months ago
- JDFTx: software for joint density functional theory☆101Apr 23, 2026Updated last week
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 5 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- MOOSE Application for simulation of electrodeposition in Li-ion batteries☆21Mar 30, 2022Updated 4 years ago
- ☆19Sep 3, 2021Updated 4 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆15Jan 2, 2022Updated 4 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Tutorials for Quantum Espresso☆29Aug 18, 2022Updated 3 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 5 months ago
- This project leverages AI and machine learning to optimize electric vehicle battery performance and longevity. It includes accurate estim…☆31Oct 9, 2024Updated last year
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Mar 27, 2026Updated last month
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆26Feb 14, 2025Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- A biblatex implementation of the Nature bibliography style☆14Apr 21, 2026Updated last week
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆17Apr 12, 2024Updated 2 years ago
- Solvation model for the plane wave DFT code VASP.☆175Oct 1, 2025Updated 7 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years ago
- A demonstration of Hartree Fock program☆14Jan 20, 2023Updated 3 years ago