KRICT-DATA / SIMDLinks
☆15Updated 2 years ago
Alternatives and similar repositories for SIMD
Users that are interested in SIMD are comparing it to the libraries listed below
Sorting:
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 10 months ago
- ☆19Updated 7 years ago
- ☆22Updated 2 years ago
- ☆16Updated 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Tutorial notebook for symmetry features in ASE☆25Updated 6 years ago
- high dimensional neural network potential☆22Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- ☆27Updated last year
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 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…☆27Updated 2 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Generate random alloys and compute various properties☆66Updated last week
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- Tutorials for using the pymatgen library☆67Updated 8 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago