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…☆29Updated 7 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Original implementation of CSPML☆29Updated last year
- ☆26Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago
- Representation Learning from Stoichiometry☆60Updated 3 years ago
- ☆24Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 5 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Updated 6 years ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- ☆29Updated last week
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆28Updated 11 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A set of tools and structures for modelling perovskite polytypes☆12Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 10 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Generate random alloys and compute various properties☆66Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago