hezhengda / theoretical-electrocatalysisView external linksLinks
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 4 years ago
Alternatives and similar repositories for theoretical-electrocatalysis
Users that are interested in theoretical-electrocatalysis are comparing it to the libraries listed below
Sorting:
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Magnetic critical temperature Calculator☆17Apr 2, 2024Updated last year
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆22Mar 7, 2025Updated 11 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Python tools to convert matplotlib figures to OriginLab graphs, to send data to Origin, and perform basic plotting functions in Origin.☆37Dec 15, 2019Updated 6 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29May 22, 2023Updated 2 years ago
- ☆10Jun 7, 2023Updated 2 years ago
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆44Nov 21, 2025Updated 2 months ago
- ☆36Oct 8, 2019Updated 6 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Mar 3, 2010Updated 15 years ago
- Thermodynamics powered by Machine Learning☆11May 7, 2021Updated 4 years 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
- ☆11Nov 20, 2025Updated 2 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated last week
- ☆10Mar 5, 2025Updated 11 months ago
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 2 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Jan 7, 2026Updated last month
- An updated version of the VASP2WANNIER90v2 interface☆106Sep 19, 2023Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆11Apr 16, 2021Updated 4 years ago
- Repository for the paper "Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature"☆14Apr 3, 2024Updated last year
- ☆13Apr 15, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Jan 2, 2026Updated last month
- Script version of Soft Potato, the electrochemistry simulator.☆11Dec 17, 2025Updated last month
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 2 months ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 8 months ago
- ☆12Oct 9, 2025Updated 4 months ago
- NAMD-xtb-QMMM-interface☆11Jul 21, 2020Updated 5 years ago
- A short document to help people include LaTeX in Github. This was the final project for the "Learning Space and Digital Pedagogy" badge p…☆12Feb 15, 2021Updated 5 years ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago