In this repository, we will summarise the procedure of theoretical simulation in electrocatalytic system, it will be a huge task, but it will be interesting to do in the lowdown.
☆14Feb 23, 2021Updated 5 years ago
Alternatives and similar repositories for theoretical-electrocatalysis
Users that are interested in theoretical-electrocatalysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- Script version of Soft Potato, the electrochemistry simulator.☆12Dec 17, 2025Updated 3 months ago
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Thermodynamics powered by Machine Learning☆11May 7, 2021Updated 4 years ago
- Python scripts to perform electrochemistry simulations.☆13Nov 20, 2025Updated 4 months ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- A crystal structure finder written in PyQt5 and Python3☆15Jan 18, 2026Updated 2 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and cryst…☆12Dec 30, 2022Updated 3 years ago
- Used to process CV data from CHI660E Electrochemical Workstation☆20Jun 21, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Estimating DRT from EIS☆13May 26, 2019Updated 6 years ago
- VASP Syntax for the VIM editor☆11Feb 13, 2019Updated 7 years ago
- CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)☆21Jul 4, 2023Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆31May 22, 2023Updated 2 years ago
- ☆38Oct 8, 2019Updated 6 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 2 years ago
- My lecture on Quantum Physics including some Classical Physics with the applications by Python Language.☆12Nov 29, 2025Updated 4 months ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Tutorials for the sisl-TBtrans-TranSiesta suite☆44Nov 21, 2025Updated 4 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- a python package for computing magnetic interaction parameters☆95Mar 19, 2026Updated last week
- This is a small python library to generate the basis and many-body Hamiltonian for the Fermi-Hubbard model.☆27Nov 9, 2015Updated 10 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 4 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆130Feb 21, 2019Updated 7 years ago
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 2 years ago
- A code for generating irreducible site-occupancy configurations☆53Dec 19, 2023Updated 2 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Mar 3, 2010Updated 16 years ago
- Post-processing of electron-phonon coupling calculations from Abinit☆16Jan 6, 2021Updated 5 years ago