ninarina12 / phononDoS_tutorial
Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
☆27Updated last year
Related projects ⓘ
Alternatives and complementary repositories for phononDoS_tutorial
- Tools for Phono(3)py power users.☆30Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- ☆20Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Interfacial Phonon code☆25Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆16Updated 5 years ago
- Some ongoing projects in Zhu's group☆26Updated 7 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated last month
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 2 months ago
- Band structure unfolding made easy!☆43Updated this week
- ☆39Updated 6 years ago
- python workflow for GW-BSE calculation☆25Updated last year
- Automatic search for the most stable magnetic state of a given structure☆20Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- ☆62Updated last year
- ☆26Updated last month
- ☆9Updated 5 months ago
- high dimensional neural network potential☆19Updated last year