joelager / Electrocatalysis-microkinetic-analysisView external linksLinks
Microkinetic models for electrochemical CO stripping and hydrogen oxidation
☆15Oct 17, 2020Updated 5 years ago
Alternatives and similar repositories for Electrocatalysis-microkinetic-analysis
Users that are interested in Electrocatalysis-microkinetic-analysis are comparing it to the libraries listed below
Sorting:
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 2 months ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 2 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- In this repository, we will summarise the procedure of theoretical simulation in electrocatalytic system, it will be a huge task, but it …☆14Feb 23, 2021Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 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
- Magnetic critical temperature Calculator☆17Apr 2, 2024Updated last year
- ASE interface for fully constant potential with VASP☆42Oct 14, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- ☆30Dec 27, 2024Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Python code for twisting the 2D materials.☆30Dec 8, 2022Updated 3 years ago
- ☆30Jan 4, 2026Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Sep 13, 2024Updated last year
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆34Nov 10, 2024Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- 2D/3D Ising model, XY model☆10Sep 30, 2024Updated last year
- Python code for the simulation of Cu2ZnSnS4/CdS thin film solar cells with the aim of optimising efficiency by varying layer depths and d…☆10Jul 25, 2020Updated 5 years ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆44Nov 21, 2025Updated 2 months ago
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Official code for AL-PINNS: Augmented Lagrangian relaxation method for Physics-Informed Neural Networks☆12Jul 29, 2023Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated last month
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- ☆11Nov 20, 2025Updated 2 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Jan 7, 2026Updated last month
- A cross-platform thermodynamics program for geologists, written in Fortran and C☆12Apr 20, 2010Updated 15 years ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆12Mar 19, 2013Updated 12 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆28Jan 30, 2026Updated 2 weeks ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- ☆12Feb 14, 2022Updated 4 years ago