MaterSim / CMSLinks
Some ongoing projects in Zhu's group
☆28Updated last year
Alternatives and similar repositories for CMS
Users that are interested in CMS are comparing it to the libraries listed below
Sorting:
- ☆22Updated 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
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆20Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 10 months ago
- ☆45Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- ☆19Updated 4 years ago
- quick analysis of vasp calculation☆38Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- An interactive viewer☆14Updated 5 years 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
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- Random symmetric initialization of crystals☆23Updated 7 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
- A code to compute the radial distribution function☆21Updated 6 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- ☆72Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- ☆36Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago