Code for calculating the path of least resistance between two points in a scalar field using nudged elastic band (NEB).
The method is described in our paper Accelerated Autonomous Workflow For Antiperovskite-based Solid State Electrolytes
Parts of the code is based on Pytorch-AutoNEB
The two main components of the software is a module for linear interpolation on a grid interpolate_grid.py and a module for running NEB torchneb.py
Clone the repository and install the python dependencies:
pip install -r requirements.txt
Only numpy and torch are strictly needed. The rest of the dependencies are only for running the examples.
You can run a simple toy example by running torchneb.py as a script
python torchneb.py
Another example script will visualize the NEB path finding between two Li atoms in a charge density file from VASP:
python chgcar_neb_animation.py example_calculations/Li3SeF_Pm-3m/charge_density/CHGCAR
The chgcar_neb.py file is included as an example on how to process multiple CHGCARs in a batch job.
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 957189.