vossjo / libbeefLinks
Library for Bayesian error estimation functionals for use in density functional theory codes
☆27Updated 2 years ago
Alternatives and similar repositories for libbeef
Users that are interested in libbeef are comparing it to the libraries listed below
Sorting:
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Band structure unfolding made easy!☆58Updated last month
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- ☆72Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- A plugin to AiiDA for running simulations with VASP☆58Updated this week
- ☆27Updated 11 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- ☆36Updated 6 years 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
- Site-Occupation Disorder☆47Updated 8 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- Python interface for VASP☆88Updated this week
- quick analysis of vasp calculation☆38Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 5 months ago
- ☆19Updated 4 years ago