PV-Lab / capping-layerLinks
Perovskite capping layer code
☆14Updated 5 years ago
Alternatives and similar repositories for capping-layer
Users that are interested in capping-layer are comparing it to the libraries listed below
Sorting:
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆28Updated 7 years ago
- ☆20Updated 11 months ago
- Original implementation of CSPML☆27Updated 9 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆28Updated 5 years ago
- Wyckoff Inorganic Crystal Generator Framework☆24Updated 7 months ago
- ☆26Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- ☆11Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last week
- ☆44Updated 7 years ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- zeo++ fork of the LSMO☆19Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated 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…☆25Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated last month
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year