c-niu / poscar2pdf
Calculates the pair distribution function (PDF) of a POSCAR file.
☆12Updated 9 years ago
Alternatives and similar repositories for poscar2pdf:
Users that are interested in poscar2pdf are comparing it to the libraries listed below
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆15Updated 7 years ago
- Script to generate distorted perovskite structures☆10Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- ☆18Updated 2 months ago
- ☆18Updated 9 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 5 months 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
- Interfacial Phonon code☆26Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 years ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- VASP Integrated Supporting Environment☆22Updated last week
- TDEP Tutorials☆24Updated 2 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Tools for Phono(3)py power users.☆32Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- ☆11Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated last month
- Automatic search for the most stable magnetic state of a given structure☆21Updated last year
- ☆18Updated 5 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- ☆11Updated 5 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago