☆13Mar 17, 2019Updated 7 years ago
Alternatives and similar repositories for GASpy_manuscript
Users that are interested in GASpy_manuscript are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆11Oct 19, 2023Updated 2 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- Slab graph convolutional neural networks for predicting surface-related material properties☆18Oct 6, 2020Updated 5 years ago
- ☆74Mar 19, 2021Updated 5 years ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆21Feb 15, 2026Updated last month
- ☆15Feb 5, 2025Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- S/TEM Automated Nanoparticle Analysis☆29Mar 18, 2026Updated last week
- Theory Infused Neural Network☆11Sep 19, 2025Updated 6 months ago
- ☆11Nov 3, 2019Updated 6 years ago
- Light version Factor analysis for Mixed Data☆13May 28, 2021Updated 4 years ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Nov 12, 2024Updated last year
- Machine Learning for Catalysis☆20May 25, 2023Updated 2 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆49Dec 3, 2025Updated 3 months ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆36Jan 6, 2026Updated 2 months ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- Materials Science Scripts☆13Aug 28, 2025Updated 6 months ago
- 一个简洁高效的 AI 命令行助手，支持对话、命令生成、文件处理。☆17Sep 16, 2025Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- SciGen☆24Aug 10, 2021Updated 4 years ago
- General purpose tools for high-throughput catalysis☆103May 20, 2025Updated 10 months ago
- ☆66Dec 10, 2025Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆44Feb 5, 2025Updated last year
- Plots for "Machine-learned and codified synthesis parameters of oxide materials" in the journal Scientific Data☆14Jul 6, 2017Updated 8 years ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 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
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- ai-agent-021：Build AI Agent from 0 to 1☆31Feb 27, 2026Updated 3 weeks ago
- A library for modeling energy storage devices.☆18Jul 24, 2019Updated 6 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Example for latex to word using Pandoc☆13Apr 23, 2022Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆87Oct 19, 2020Updated 5 years ago
- drclient for jlu win32 version☆12Feb 23, 2019Updated 7 years ago