descriptor.out

The descriptor.out file contains the per-structure or per-atom descriptor values for the input train.xyz file.

There are \(N\) rows and \(N_{\rm des}\) columns, where \(N\) is the number of structures or atoms in train.xyz and \(N_{\rm des}\) is the dimension for the descriptor vector.

The row index is consistent with the global structure or atom index in the train.xyz file.

For each row, there are \(N_{\rm des}\) descriptor components, arranged in a particular order (radial components, three-body angular components, four-body angular components, five-body angular components).