zhengl0217 / Perovskite-Electronic-Structure-Feature-Python
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
☆28Updated 5 years ago
Alternatives and similar repositories for Perovskite-Electronic-Structure-Feature-Python
Users that are interested in Perovskite-Electronic-Structure-Feature-Python are comparing it to the libraries listed below
Sorting:
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆27Updated 7 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- ☆67Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆27Updated 2 months ago
- ☆26Updated last year
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- ASE interface for fully constant potential with VASP☆32Updated 7 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 3 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- zeo++ fork of the LSMO☆14Updated 2 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months 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)☆12Updated 3 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 9 months ago
- ☆53Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 7 months ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆28Updated 9 months ago