JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆104Updated 2 weeks ago
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
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆69Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Band structure unfolding made easy!☆57Updated last week
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated this week
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated last month
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- Statistical Mechanics on Lattices☆89Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 4 months ago
- A python library for calculating materials properties from the PES☆124Updated this week
- ☆57Updated 3 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Site-Occupation Disorder☆45Updated 6 months ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Python tools to handle CP2K output files☆42Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Tutorials for using the pymatgen library☆61Updated 4 months ago
- ☆67Updated 6 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- ☆36Updated 6 years ago
- ☆53Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago