Messages

1

General Questions and Answers / Search failed (Materials Project)

« on: October 9, 2022, 15:26 »

QuanutmATK failed to connect Materials Project:

When search crystal structures from Databases, it came up error message
"REST query returned with error status code 403. Content: b'{"valid_response": false, "error": "API_KEY is not a vallid key."..."

2

General Questions and Answers / 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?