JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆108Updated last week
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last week
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Band structure unfolding made easy!☆58Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Defect structure-searching employing chemically-guided bond distortions☆111Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- Generating Deep Potential with Python☆71Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Site-Occupation Disorder☆47Updated 9 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Statistical Mechanics on Lattices☆91Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated 3 weeks ago
- Python tools to handle CP2K output files☆46Updated this week