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
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆12Updated 5 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 3 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- ☆41Updated 6 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 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…☆21Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆29Updated last month
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆26Updated 3 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆24Updated 11 months ago
- Tools for Phono(3)py power users.☆32Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- DFT post processing tools☆23Updated 8 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆25Updated 6 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆25Updated 5 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆11Updated 5 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- Calculate 3rd order elastic constant.☆13Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆15Updated 5 years ago
- ☆18Updated 5 years ago