JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆107Updated this week
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆72Updated 2 years ago
- Defect analysis modules for pymatgen☆60Updated last week
- Band structure unfolding made easy!☆58Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆111Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 5 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆68Updated last year
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆20Updated 5 years ago
- Site-Occupation Disorder☆47Updated 8 months ago
- ☆61Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- Statistical Mechanics on Lattices☆90Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆73Updated 8 months ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- A python library for calculating materials properties from the PES☆128Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆100Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆60Updated last year
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- ☆45Updated 7 years ago