Author Topic: Adding Tags for moment tensor potential  (Read 1302 times)

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Offline aknair

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Adding Tags for moment tensor potential
« on: March 6, 2023, 01:59 »
I am trying to perform this example for bilayer MoS2 using moment tensor potential.

I have set tags for the the two layers (layer 1 and layer 2 as shown in the example above) and used MTP potential for the tagged layers. For interaction between the layers I use LJ potential. However, I get the following error while running the script.

Traceback (most recent call last):
  File "", line 125, in <module>
  File "build\lib\site-packages\tremolox\potentialsets\", line 690, in actOnlyOnTaggedRegion
  File "build\lib\site-packages\tremolox\potentials\", line 4346, in _limitToOneTag
RuntimeError: The MTP potential does not support the usage of tags

Is there anyway to resolve this problem?


Offline Julian Schneider

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Re: Adding Tags for moment tensor potential
« Reply #1 on: March 8, 2023, 09:26 »
Dear Akhil, as the message says MTP does currently not support using tags to select the subset of atoms it acts on. In your case I would recommend augmenting the MTP with a D3-dispersion correction, exactly as one would in DFT. We have a fast force-field-like implementation of the D3-correction which can be combined with other force-fields ( It would work something like this:
# Set up the MTP potential set as you normally would.
potential_set_mtp = TremoloXPotentialSet('MTP')

# Use the pre-defined potential set for D3 correction with BJ-damping.
potential_set_d3 = DispersionD3BJ("PBE")

# Merge both potential sets when setting up the calculator 
calculator = TremoloXCalculator([potential_set_mtp, potential_set_d3])
This approach will be more accurate than the one based on a LJ potential, because it only adds the missing dispersion contribution to the otherwise accurate MTP.