JaGeo / LobsterPyLinks
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
☆111Updated 2 weeks ago
Alternatives and similar repositories for LobsterPy
Users that are interested in LobsterPy are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated last week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- Band structure unfolding made easy!☆59Updated last month
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- Site-Occupation Disorder☆49Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- ☆75Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- Generating Deep Potential with Python☆72Updated this week
- ASE interface for fully constant potential with VASP☆42Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- ☆62Updated last year
- A python library for calculating materials properties from the PES☆130Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago