999938825 / easyvaspLinks
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
Alternatives and similar repositories for easyvasp
Users that are interested in easyvasp are comparing it to the libraries listed below
Sorting:
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆12Updated this week
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 7 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- 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
- cif2cell compatible with Python 3+☆12Updated 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
- ☆22Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated this week
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 10 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆14Updated 5 years ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆18Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- extract third order force constants from TDEP output☆10Updated 5 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆18Updated 6 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆19Updated 6 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Updated 5 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
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 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
- ☆12Updated 5 years ago
- Some ongoing projects in Zhu's group☆28Updated last year