tyst3273 / pynamic-structure-factorLinks
python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parallelism over Q-points.
☆19Updated 3 months ago
Alternatives and similar repositories for pynamic-structure-factor
Users that are interested in pynamic-structure-factor are comparing it to the libraries listed below
Sorting:
- ☆21Updated 11 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Interfacial Phonon code☆28Updated 3 years ago
- ☆22Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- ☆19Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- TDEP Tutorials☆34Updated 6 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- VASP Integrated Supporting Environment☆24Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆13Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year