qzhu2017 / RDFLinks
A code to compute the radial distribution function
☆21Updated 6 years ago
Alternatives and similar repositories for RDF
Users that are interested in RDF are comparing it to the libraries listed below
Sorting:
- quick analysis of vasp calculation☆38Updated last year
- ☆22Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- ☆27Updated 10 months ago
- Generate random alloys and compute various properties☆62Updated 11 months ago
- Automatic search for the most stable magnetic state of a given structure☆24Updated 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…☆17Updated 7 years ago
- ☆16Updated 5 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Occupation matrix control modification VASP☆51Updated 6 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- ☆44Updated 7 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- DFT post processing tools☆26Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆36Updated 6 years ago
- Site-Occupation Disorder☆46Updated 7 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- potfit force-matching code☆42Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- ☆70Updated 6 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated last year
- Interfacial Phonon code☆28Updated 3 years ago