As far as I know, there are mainly PyCDT, PyDEF, pylada and some part of pymatgen. As a new user to those tools, which one would be a good choice?
It would be appreciated if you could explain one of the tools below (or another tool not listed), in the format used here (for example):
- What are some computer programs to draw macroscopic things on molecules?
- What software is available to do molecular dynamics on Windows?
- Is there a free package with robust CASSCF functionality?
One software description per answer please.
Here's some software that I do know, but I would like to know the advantages and disadvantages of them, and more detail:
pycdt: Python Charge Defects Toolkit (PyCDT) is a python package aimed at making charged defects modeling simpler, high throughput ready, and also accessible to researchers who don't have the required background. PyCDT can handle thermodynamic calculations and error corrections in the context of periodic boundary condition density functional calculations of charged defects in semiconductors and insulators. It can also generate the inputs for required DFT calculations and can process the output of the DFT calculations. The code is modular and any DFT code can be integrated into PyCDT for defect calculations.
PyDEF: PyDEF 2.1 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulation Package (VASP) featuring a user-friendly Graphical User Interface (GUI).
pylada: An open-source Python framework that automates point defects calculations using VASP. Framework creates point defect structures (vacancies, interstitials, sustitutions) and automate computation of point defect formation energy by providing tools to compute finite size corrections (1. potential alignment, 2. image-charge correction, 3. band-filling correction to shallow defects) with the supercell approach. The high-throughput DFT calculations are performed using PyLada.
pymatgen: There is pymatgen.analysis.defects package, but I am not sure if it's okay to do defect calculation.