giprayogo / SHRYLinks
A tool for generating unique ordered structures corresponding to a given disordered structure.
☆17Updated 2 years ago
Alternatives and similar repositories for SHRY
Users that are interested in SHRY are comparing it to the libraries listed below
Sorting:
- Random symmetric initialization of crystals☆25Updated 8 years ago
- VASP Integrated Supporting Environment☆27Updated last month
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- ☆22Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆21Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated last month
- A pymatgen addon for parsing Quantum ESPRESSO files☆28Updated last year
- 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
- Some ongoing projects in Zhu's group☆28Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated 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…☆21Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 4 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆69Updated this week