Commit 5ef0a226 authored by Michele Compostella's avatar Michele Compostella
Browse files

Update README.md

parent 9ce3fd91
......@@ -106,7 +106,7 @@ Note however that you are required to change the paths in the parameter.txt file
## Analyzing new crystal structures
Once the software run on the Fe sample dataset, the next step is to use the pipeline presented here for fingerprinting and visualizing defects in other crystal structures.
Once the software run on the Fe sample dataset, the next step is to use the pipeline presented here for fingerprinting and visualizing defects in other crystal structures.
In order to do this, the following changes to the pipeline are required:
* An input file for the new structure should be created (e.g. using MD simulations) and stored in the xyz format.
* Files containing the reference descriptor vectors for the undamaged crystal should be provided. In the sample dataset, we supply for this purpose the following four files:
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment