Segmentation fault during preprocessing (xyz) about simple-nn_v2 HOT 1 OPEN

Hello, Kyvala.

Thank you for using our package. We found that your error was caused by using data in a different format than VASP. Our code is primarily developed to simulate a periodic boundary system using VASP, so we apologize for the inconvenience if you are using a different type of data format. We are not familiar with handling other types of data. However, we made a simple modification to get the code to work with your data.

There are a few steps required to make it run. Here are the instructions.

1. For reading energy & forces information using the ASE package, you need to change the data format from 'xyz' to 'extxyz' (just change the file name)
2. Since our code is intended to simulate a periodic boundary condition system, you need to change all the pbc tags in the extxyz files from 'F' to 'T'. I think that the simulation cells in your data are large enough that your results are not affected by the PBC condition.
3. We modified our codes, please download the updated SIMPLE-NN.

If you have any other questions, feel free to ask!

Best regards,
Seungwoo.

from simple-nn_v2.