Author Topic: Configurations from MomentTensorPotentialTraining object  (Read 58 times)

0 Members and 1 Guest are viewing this topic.

Offline jmarmol

  • New ATK user
  • *
  • Posts: 1
  • Country: us
  • Reputation: 0
    • View Profile
I trained some MTP potentials following the examples in and would like to export the configurations that were used for the training, which were generated with the ''RandomDisplacementsParameters' function. When reading the resulting 'mtp_study.hdf5' file in the GUI, I can see each configuration and related energy/force/stress information in the form of a movie, but I haven't been able to extract the coordinates of all the frames into some text file. I could send one frame at a time to the Builder or Editor tool, but this becomes unfeasible when having hundreds of configurations. I also tried reading the  'mtp_study.hdf5' file in the terminal and the trainingSets() function to get the configurations, but I can only get the original reference configuration:
conf=nlread('mtp_study.hdf5', MomentTensorPotentialTraining)[0]
Thanks for your help.