MDIL-SNU / SPINNER
SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
☆12Updated 5 months ago
Alternatives and similar repositories for SPINNER:
Users that are interested in SPINNER are comparing it to the libraries listed below
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆19Updated last year
- The latest stable release for the crystal structure prediction code FUSE☆11Updated 3 months ago
- An interactive viewer☆13Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- Python interface for the zeo++ package☆9Updated 4 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated 6 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 3 months ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- ☆27Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆22Updated 2 weeks 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 last month
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated this week
- ☆20Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 8 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- Original implementation of CSPML☆22Updated 3 weeks ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 2 years ago
- Quick tools for materials chemistry☆15Updated 7 months ago