luzihen / AIMD_Toolkit
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
☆11Updated 3 years ago
Alternatives and similar repositories for AIMD_Toolkit:
Users that are interested in AIMD_Toolkit are comparing it to the libraries listed below
- ☆41Updated 6 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆12Updated 4 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated 3 weeks ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 9 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- ☆14Updated 5 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆12Updated 5 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆28Updated last month
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆31Updated 2 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 2 weeks ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- A VASP calculation monitor. Written in Rust☆22Updated last month
- quick analysis of vasp calculation☆35Updated 7 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 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…☆20Updated last year
- ☆22Updated last month
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- DFT post processing tools☆23Updated 6 months ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 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)☆12Updated 3 years ago
- ASE interface for fully constant potential with VASP☆29Updated 3 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆24Updated 2 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- ☆24Updated last year
- Tools for Phono(3)py power users.☆31Updated last year