superstar54 / weas-widgetLinks
A widget to visualize and edit atomic structures in Jupyter Notebook
☆46Updated 2 weeks ago
Alternatives and similar repositories for weas-widget
Users that are interested in weas-widget are comparing it to the libraries listed below
Sorting:
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- ☆73Updated 2 years ago
- Band structure unfolding made easy!☆60Updated last month
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last month
- Python interface for VASP☆90Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆112Updated last week
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆71Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- Grand canonical optimization of grain boundary phases.☆31Updated 9 months ago
- Statistical Mechanics on Lattices☆92Updated last week
- python workflow toolkit☆43Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Defect analysis modules for pymatgen☆61Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆40Updated last week