This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst for Selective Electrochemical CO2 Reduction" from XMU Wang-group.
☆10Mar 16, 2023Updated 3 years ago
Alternatives and similar repositories for Machine-learning-for-Cu-CO2RR
Users that are interested in Machine-learning-for-Cu-CO2RR 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
- It is a FORTRAN utilities library, which is to help the FORTRAN developers to put more efforts on the physics software development.☆15Mar 7, 2017Updated 9 years ago
- A cross-platform thermodynamics program for geologists, written in Fortran and C☆12Apr 20, 2010Updated 15 years ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- High Entropy Alloys (HEAs) are multi-chemical elements alloys with exceptional physical properties. HEAs have sparked the interest in eng…☆11Jan 2, 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.
- 2D/3D Ising model, XY model☆10Sep 30, 2024Updated last year
- Tutorials on how to use and develop PlasmaPy and for Python use in plasma physics☆15May 29, 2021Updated 4 years ago
- Repository for the Software and Computing for Applied Physics Project☆13Nov 18, 2022Updated 3 years ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated last month
- ☆13Nov 10, 2025Updated 5 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Jan 11, 2022Updated 4 years ago
- Simulations primarily directed toward education, specifically developing intuition about how electrochemical systems behave.☆20Feb 19, 2021Updated 5 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- ☆13Jul 13, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- This is a simplified code of our work ''machine learning enabled high-entropy alloys discovery''☆18Sep 26, 2023Updated 2 years ago
- ☆14Jul 13, 2022Updated 3 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated 10 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 5 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Language-interfaced fine-tuning for chemistry☆45Nov 30, 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
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Code that illustrates some of owlready2 functionality to parse an owl file☆11Feb 7, 2023Updated 3 years ago
- Generate random alloys and compute various properties☆69Updated this week
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Towards Finding the Essence of Everything in Large Language Models☆13Mar 29, 2026Updated 2 weeks ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Worked on a dataset of high entropy alloys which is used to design materials for additive manufacturing. Being responsible for Performing…☆18Aug 20, 2022Updated 3 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 9, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- SAGA: A Security Architecture for Governing AI Agentic Systems☆19Feb 17, 2026Updated 2 months ago
- Modules for generating nanoscale+ atomic scenes, primarily using pymatgen as generators with S/TEM image simulation in mind☆16Mar 5, 2025Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆31Updated this week
- ☆13Apr 12, 2018Updated 8 years ago
- ORION is a tool that ingests datasets from diverse knowledge bases and transforms them into modular, interoperable knowledge graphs.☆17Apr 9, 2026Updated last week