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:
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- ☆22Updated 2 years ago
- ☆67Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- quick analysis of vasp calculation☆37Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months 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
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- ☆26Updated 8 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- ☆43Updated 7 years ago
- Band structure unfolding made easy!☆55Updated last week
- 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
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 5 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year