Messages

1

General Questions and Answers / Green-Kubo Equilibrium Molecular Dynamics

« on: June 28, 2024, 17:15 »

Is there a way to calculate thermal conductivity in ATK using the Green-Kubo Equilibrium Molecular Dynamics Technique?

2

General Questions and Answers / Loss function of the training/testing set

« on: May 10, 2024, 22:16 »

How to get/plot the loss function for the training/testing set of the moment tensor potential, i.e., variation in the error with respect to the number of epochs.

3

General Questions and Answers / Re: Moment Tensor Potential Training Attributes

« on: March 6, 2023, 02:49 »

Are you using the SP1 version of 2022.03? If not, it should work with that.

Thank you

4

General Questions and Answers / 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. https://docs.quantumatk.com/tutorials/combining_potentials/combining_potentials.html.

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 "BL-MoS2.py", line 125, in <module>
    MtpPotential.actOnlyOnTaggedRegion('Layer1')
  File "build\lib\site-packages\tremolox\potentialsets\potentialsetbase.py", line 690, in actOnlyOnTaggedRegion
  File "build\lib\site-packages\tremolox\potentials\potentials.py", line 4346, in _limitToOneTag
RuntimeError: The MTP potential does not support the usage of tags

Is there anyway to resolve this problem?

Regards,
Akhil

5

General Questions and Answers / Re: Moment Tensor Potential Training Attributes

« on: February 27, 2023, 22:07 »

Just checked, and the command 'moment_tensor_potential_training._nlplotScatter(fit_index=0)' works fine in the current release. So, I am not sure why you are getting the error message. Can you give/share additional information?

Thanks. I am currently using the ATK 2022.03 version. It may be because of that. However, the tutorial posted for generating Scatter plot was for 2022.03 version as well.
https://docs.quantumatk.com/tutorials/mtp_hfo2/mtp_hfo2.html

6

General Questions and Answers / Moment Tensor Potential Training Attributes

« on: February 26, 2023, 03:47 »

Hi,

I am getting this following error while plotting scatter plots comparing the energy, force and stress computed from MTP and reference method.

Traceback (most recent call last):
  File "Plot.py", line 2, in <module>
    moment_tensor_potential_training._nlplotScatter(fit_index=0)
  File "zipdir\NL\Study\MomentTensorPotential\MomentTensorPotentialTraining.py", line 1661, in _nlplotScatter
  File "zipdir\NL\GUI\Graphics\Plotter\Utilities\Scripting.py", line 97, in show
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotView.py", line 59, in __init__
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\BasicPlotView.py", line 80, in __init__
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotController.py", line 169, in plot
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotController.py", line 189, in _constructDelegatesInLayout
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotController.py", line 227, in _constructDelegatesInFrame
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotController.py", line 250, in _constructDelegatesInFrameForModel
  File "zipdir\NL\GUI\Graphics\Plotter\PlotView\PlotController.py", line 287, in _constructDelegateInFrameForItem
TypeError: 'NoneType' object is not callable

Also, Could anyone let me know what are the attributes for the Moment Tensor Potential Training object.

7

General Questions and Answers / White background for builder and viewer for QuantumATK 2021 in windows

« on: January 20, 2022, 19:27 »

Hi,

I am getting a white background for the builder and viewer for QuantumATK 2021.06

System specifications:
Windows 11
Intel Core i7
16GB ram
Intel Iris graphics