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

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Offline jmarmol

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I trained some MTP potentials following the examples in https://docs.quantumatk.com/manual/Types/MomentTensorPotentialTraining/MomentTensorPotentialTraining.html 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:
Code
conf=nlread('mtp_study.hdf5', MomentTensorPotentialTraining)[0]
sets=conf.trainingSets()
nlprint(sets[0].referenceConfigurations()[0])
Thanks for your help.