XuhaoWan / HEA-ORRView external linksLinks
☆20Oct 27, 2024Updated last year
Alternatives and similar repositories for HEA-ORR
Users that are interested in HEA-ORR are comparing it to the libraries listed below
Sorting:
- ☆18Sep 22, 2021Updated 4 years ago
- ☆19Mar 15, 2023Updated 2 years ago
- ☆25Oct 11, 2021Updated 4 years ago
- ☆12Nov 10, 2025Updated 3 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 6 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 3 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
- 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
- Battery aging modes across NMC☆12Oct 26, 2022Updated 3 years ago
- My completed PhD Thesis on Understanding Crystal Growth☆14Jan 6, 2023Updated 3 years ago
- A new probabilistic wind speed prediction method, called Shared Weight Long Short-Term Memory Network combined with Gaussian Process Regr…☆11Nov 17, 2019Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- Useful scripts in Computaional Material Science.☆19Jan 26, 2026Updated 2 weeks ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Computational tools for simulation of high-entropy alloy surfaces☆18Jun 17, 2025Updated 7 months ago
- Modules for generating nanoscale+ atomic scenes, primarily using pymatgen as generators with S/TEM image simulation in mind☆15Mar 5, 2025Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆14Jun 11, 2025Updated 8 months ago
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 4 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- Generate random alloys and compute various properties☆66Jan 29, 2026Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- ☆76Apr 16, 2025Updated 9 months ago
- ☆16Jul 7, 2024Updated last year
- Model Predictive Control for optimal battery operation☆18Aug 30, 2022Updated 3 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 2 months ago
- A boundary detection algorithm in microscopic images considering 3D information.☆13Sep 19, 2018Updated 7 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆20Dec 22, 2023Updated 2 years ago
- Atomic Graph ATtention networks☆20Nov 11, 2025Updated 3 months ago
- ☆13May 28, 2021Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Porosity analysis tool☆18Oct 22, 2021Updated 4 years ago
- gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calcula…☆27Feb 4, 2026Updated last week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆86Updated this week
- Deep PXRD Crystallography with CDVAE.☆27Jun 27, 2025Updated 7 months ago
- Python Environment for Reaction Mechanisms/Mathematics provides dynamic analysis tools for evaluating chemical networks easily.☆19Nov 27, 2020Updated 5 years ago