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
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 9 months ago
- Original implementation of CSPML☆29Updated last year
- ☆26Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 2 weeks ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- ☆19Updated 7 years ago
- Crystal graph attention neural networks for materials prediction☆30Updated 2 years ago
- Mirror of http://zeoplusplus.org/☆12Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 3 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆26Updated 4 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated this week
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 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 6 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
- ☆22Updated 2 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Updated 6 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago