CJBartel / compmatscipyLinks
☆13Updated 2 years ago
Alternatives and similar repositories for compmatscipy
Users that are interested in compmatscipy are comparing it to the libraries listed below
Sorting:
- The Element Movers Distance for chemical composition similarity☆34Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 weeks ago
- Phonons from ML force fields☆21Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- ☆26Updated last year
- Tools for Phono(3)py power users.☆33Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Band structure unfolding made easy!☆53Updated last week
- ☆19Updated 6 months ago
- ☆20Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 4 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 8 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆28Updated 9 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…☆22Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last month
- TDEP Tutorials☆30Updated 3 weeks ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 11 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year