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 2 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆26Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 8 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- TDEP Tutorials☆29Updated last week
- Phonons from ML force fields☆20Updated last month
- Band structure unfolding made easy!☆53Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 6 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 7 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- high dimensional neural network potential☆23Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 10 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- ☆20Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 7 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- ☆19Updated 5 months ago
- URL links to phonondb data☆29Updated 10 months ago
- Interfacial Phonon code☆26Updated 2 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…☆21Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago