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twod_materials

Python modules for high-throughput 2D Materials Characterization

Setup

Edit config.yaml with your system's settings, following the template:

username: your_hipergator_username
mp_api: your_materials_project_api_key
normal_binary: path_to_normal_vasp_executable
twod_binary: path_to_twod_vasp_executable
potentials: path_to_your_vasp_potentials

And then move it to your home directory mv config.yaml

Usage

This package is designed to characterize 2D materials with as little a priori knowledge as possible. The only input required are the structures of the materials, which should be stored as POSCAR files in uniquely named directories, e.g.:

  • My_2D_Search
    • WSe2
      • POSCAR
    • MoS2
      • POSCAR
    • Ti2CO2
      • POSCAR

In almost all cases, before doing anything else, the user should use the relax() function to optimize the structures of the 2D materials using the framework of input parameters included here.

Certain modules in the analysis.py files have been designed to be sensitive to the directory structure, and will only really work if you've used the corresponding modules in the startup.py files to run the calculations. get_hull_distance is an example, since twod_materials needs to know where to look for competing bulk species (they should be in all_competitors/, which should be at the same level as your 2D material's directory)

See the examples folder for some sample usage and workflows.