JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆105Updated last week
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- Defect analysis modules for pymatgen☆58Updated last week
- 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☆84Updated last week
- Band structure unfolding made easy!☆58Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆127Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Python package to analyse the structural dynamics of perovskites☆46Updated 2 months ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- ☆60Updated 3 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Generating Deep Potential with Python☆70Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- ☆70Updated 6 months ago
- Tutorials for using the pymatgen library☆62Updated 5 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- A python library for calculating materials properties from the PES☆125Updated last week
- LAMMPS interface for phonon calculations using phonopy☆88Updated last week
- A Python suite for manipulating VASP input and output☆48Updated last week
- ☆56Updated last year
- ASE interface for fully constant potential with VASP☆40Updated last year
- Site-Occupation Disorder☆46Updated 7 months ago