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
- 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 8 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
- Utility for applying the distortion symmetry method.☆28Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Site-Occupation Disorder☆49Updated 10 months 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
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated 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.☆35Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 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
- 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
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- ☆29Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Interfacial Phonon code☆28Updated 3 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 4 years ago
- ☆19Updated 6 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago