AuroraLHT / cryspnetLinks
☆20Updated 3 years ago
Alternatives and similar repositories for cryspnet
Users that are interested in cryspnet 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 "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago
- Original implementation of CSPML☆29Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Updated 7 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- Random symmetric initialization of crystals☆25Updated 8 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated last year
- The Element Movers Distance for chemical composition similarity☆36Updated 10 months ago
- ☆26Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆14Updated 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)☆13Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- ☆19Updated 7 years ago
- Reproduction of CGCNN for predicting material properties☆24Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- ☆35Updated 3 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A set of tools and structures for modelling perovskite polytypes☆12Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Updated last month
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated 3 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆28Updated 11 months ago