JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆100Updated 3 weeks ago
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- Defect analysis modules for pymatgen☆54Updated last week
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆99Updated last month
- Band structure unfolding made easy!☆53Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆110Updated this week
- Statistical Mechanics on Lattices☆82Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 8 months ago
- A python library for calculating materials properties from the PES☆112Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆55Updated last month
- Grand canonical optimization of grain boundary phases.☆26Updated 3 months ago
- Derivative structure enumeration library☆77Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆72Updated last year
- Generating Deep Potential with Python☆68Updated 2 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 2 weeks ago
- Python interface for VASP☆85Updated this week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆20Updated 2 years ago
- Tutorials for using the pymatgen library☆51Updated 2 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆35Updated 5 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago