zhongliliu / elastool
A toolkit for automatic calculation and analysis of elastic constants
☆48Updated 11 months ago
Alternatives and similar repositories for elastool:
Users that are interested in elastool are comparing it to the libraries listed below
- A grain boundary generation code☆63Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- POST code for second order elastic constant☆39Updated 4 years ago
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆21Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆55Updated 5 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 4 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- A module for ASE for elastic constants calculation.☆41Updated last month
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆13Updated 4 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 weeks ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆29Updated 8 years ago
- A Python library to calculate elastic properties of materials.☆55Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- A collection of scripts to interpret/organize VASP output files☆23Updated 8 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆28Updated 2 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆43Updated 4 months ago
- ☆48Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 10 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 10 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆28Updated 2 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated 3 weeks ago
- quick analysis of vasp calculation