JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆104Updated last month
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- Defect analysis modules for pymatgen☆56Updated this week
- A Python library and command line interface for automated free energy calculations☆82Updated last week
- ☆69Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Defect structure-searching employing chemically-guided bond distortions☆106Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 2 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- A python library for calculating materials properties from the PES☆121Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Band structure unfolding made easy!☆56Updated last month
- ☆65Updated 5 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆95Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- ☆57Updated 3 years ago
- Statistical Mechanics on Lattices☆88Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- ☆52Updated 11 months ago
- ☆44Updated 7 years ago
- A... M... L...☆50Updated 3 years ago