Beast code in Giters

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Language:PythonMIT117 15 32

critic2

Analysis of quantum chemical interactions in molecules and solids.

Language:FortranNOASSERTION94 21 65

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Language:PythonMIT42 3 18

tdep-tutorials

TDEP Tutorials

Language:MakefileCC0-1.018 3 39

defap

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

Language:PythonMIT1500

QERaman

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO

Language:FortranGPL-3.011 1 2

pylattica

A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.

Language:PythonNOASSERTION10 2 7

ONCVPSP_LDA

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

Language:Python800

dftbephy

Calculating electron-phonon couplings with DFTB.

Language:Jupyter NotebookMIT700

vibration-plot-mode-in-vesta-2

Automatically generates visualizations of vibrational modes from vasp calcualtion results or Phonopy calculation results.

Language:Python700

phtools

Pre- and post-processing tools for phonon-based calculations

Language:FortranGPL-3.0600

TEprop2D

Simple program to calculate thermoelectric properties of 2D materials

Language:Fortran600

LOBSTERWF2XSF

generates xsf-format files from lobster 3D-wavefunctions files

Language:C++6 20

VASP2ABINIT

converts VASP POSCAR to ABINIT .in file

Language:C++GPL-3.06 10

23-Single-Element-DNPs

DFT datasets for training machine learning atomistic potentials, final DNP verision, and example LAMMPS/VASP validation scripts

Language:PythonGPL-3.0500

XDATCAR_extractor

Tool for extracting MSD, calculating activation energy, conductivities and diffusivities from XDATCARs

Language:PythonMIT400

pindol

Phonon-Inspired Normal Dynamics of Lattices

Language:FortranGPL-2.0300

SMILESBOX

generate molecules from smiles and save to .xyz, .cif, or .vasp (POSCAR) files to use in calculations

Language:Python300

perturbo-workshop-2023

Material for Perturbo Workshop September 2023

Language:Python3 20

IsotropicEliashberg

Simple code to calculate superconducting Tc in isotropic approximation of Migdal-Eliashberg equations

Language:PythonMIT200

mcif_OUTCAR

Converting OUTCAR and POSCAR files of a VASP calculation into a visualizable magnetic structure file i.e. .mcif file

Language:Shell200

VASP2QE

converts a VASP POSCAR to a Quantum ESPRESSO input file

Language:C++GPL-3.0200

TDM_model

This model is another way to calculate the properties that others would need LOPTICS in VASP that is computationally expensive. I used this technique to calculate Faraday rotation for YIG and similar materials

Language:ShellMIT200