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
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated 11 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated 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
- ☆36Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- ☆69Updated 2 years ago
- quick analysis of vasp calculation☆38Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- ☆27Updated 9 months ago
- ☆18Updated 4 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Utility for applying the distortion symmetry method.☆28Updated 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…☆25Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last month
- TDEP Tutorials☆32Updated 4 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Band structure unfolding made easy!☆56Updated last month
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago