r2stanton / pyrovskite
A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
☆23Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for pyrovskite
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- 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
- Tools for Phono(3)py power users.☆30Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 3 weeks 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
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆17Updated 5 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- 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
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 7 months ago
- Band structure unfolding made easy!☆44Updated this week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 8 months ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- ☆26Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated last month
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆30Updated 7 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆26Updated 3 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated this week
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- ☆20Updated last year
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year