JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆102Updated last week
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☆55Updated last week
- ☆67Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆57Updated 2 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆118Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Band structure unfolding made easy!☆55Updated last week
- A python library for calculating materials properties from the PES☆117Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Statistical Mechanics on Lattices☆84Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆43Updated 4 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 6 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- ☆48Updated 11 months ago
- A... M... L...☆50Updated 3 years ago
- Site-Occupation Disorder☆44Updated 5 months ago
- Generating Deep Potential with Python☆68Updated last week
- ☆61Updated 4 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated 2 weeks ago
- Python interface for VASP☆85Updated this week