Author Topic: MTP for crystal structures  (Read 119 times)

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Offline Lijie

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MTP for crystal structures
« on: August 16, 2022, 11:09 »
With regards to “training ML-ForceFields taking advantage of the automated workflow implemented in QuantumATK" in https://docs.quantumatk.com/tutorials/mtp_hfo2/mtp_hfo2.html, it is only for Amorphous geometry. For crystal structures, it says “If you are only interested in training an MTP to simulate crystal structures, you can skip the active learning part and go from the initial reference geometries directly to the final training in Step 3.”
But step 3 needs files from step 2 for example 'reference-data.hdf5'.

Is there any template file for training an MTP to simulate crystal structure?

Offline Umberto Martinez

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Re: MTP for crystal structures
« Reply #1 on: August 16, 2022, 13:31 »
Crystal training can be setup by simple modifications to the tutorial.
1. do step 1
2. do step 2 (avoid active learning) – This can be achieved by simply removing the last two snippets in the script generator before sending the script to Jobs tool.
3. do step 3 (remove active learning candidates entry from the script) – This can be done by removing ‘ts1’ from the script MTP_training.py