1
General Questions and Answers / Re: How to use the ActiveLearningSimulation type Blocks
« Last post by msingh96 on Yesterday at 20:12 »Hi has anyone used active learning in the new version of QuantumATK before?
Recent Posts
2
General Questions and Answers / Constrain angle metal/molecule in optimization geometry
« Last post by jalmeida on Yesterday at 11:05 »Hello 
Please, I would like to optimize a system surface + molecule while maintaining the angle that the molecule makes with the surface. Is there a way to do it in QuantumATK?
I just found the class BondConstrain, but in that case I also have to constrain the bond length.
Best,
Joseane
Please, I would like to optimize a system surface + molecule while maintaining the angle that the molecule makes with the surface. Is there a way to do it in QuantumATK?
I just found the class BondConstrain, but in that case I also have to constrain the bond length.
Best,
Joseane
3
General Questions and Answers / Direction of current with increase in electrode temperature
« Last post by physics on July 25, 2024, 10:31 »Hello,
For a two probe heterostructure device, the direction of current change from positive to negative with increase in left (or right) electrode temperature. What could be possible explanation?
Thank you
For a two probe heterostructure device, the direction of current change from positive to negative with increase in left (or right) electrode temperature. What could be possible explanation?
Thank you
4
General Questions and Answers / Re: Can't find builder(bulk, selection, device etc.) tools on the right
« Last post by ecagla on July 25, 2024, 09:18 »Hello,
I have the same issue with V-2023.12 with the builder tool on the Remote Desktop. Restore Layout also does not work. I couldn't apply the solution mentioned, which was trying to open $HOME/.quantumatk/main.ini and remove the line DockState in the Builder section. Is there any other solution?
I have the same issue with V-2023.12 with the builder tool on the Remote Desktop. Restore Layout also does not work. I couldn't apply the solution mentioned, which was trying to open $HOME/.quantumatk/main.ini and remove the line DockState in the Builder section. Is there any other solution?
5
General Questions and Answers / Re: How to trigger external molecule on sensor based FETs for sensing applications?
« Last post by techenthusiast on July 25, 2024, 08:23 »Hi,
Good morning, Kindly PFA for your kind reference. Likewise similar for the same.
Thank You.
Good morning, Kindly PFA for your kind reference. Likewise similar for the same.
Thank You.
6
General Questions and Answers / Parallelization of ProjectedDensityOfStates
« Last post by sukhito teh on July 25, 2024, 06:42 »Dear users and staffs,
May I know how parallelization works in ProjectedDensityOfStates ? Lets say I have 4 kpoints, does that mean I should use not more than 4 processes in calculation? And how can I know what is the reduced number of kpoints?
Thank you for your attention.
best regars,
sukhito
May I know how parallelization works in ProjectedDensityOfStates ? Lets say I have 4 kpoints, does that mean I should use not more than 4 processes in calculation? And how can I know what is the reduced number of kpoints?
Thank you for your attention.
best regars,
sukhito
7
General Questions and Answers / Interface dipole metal-molecule
« Last post by jalmeida on July 19, 2024, 18:09 »Dear 
Please, How should I calculate the interface dipole? My system is a gold 111 surface + molecule.
I saw some tutorials which talk about interface dipole calculation from ElectronDifferenceDensity but without too much discussion (e.g. https://docs.quantumatk.com/tutorials/nisi2-si/nisi2-si.html).
Is this the best way to calculate it? Is there another way? How can I get the interface dipole value?
Best
Joseane
Please, How should I calculate the interface dipole? My system is a gold 111 surface + molecule.
I saw some tutorials which talk about interface dipole calculation from ElectronDifferenceDensity but without too much discussion (e.g. https://docs.quantumatk.com/tutorials/nisi2-si/nisi2-si.html).
Is this the best way to calculate it? Is there another way? How can I get the interface dipole value?
Best
Joseane
8
General Questions and Answers / How to use the ActiveLearningSimulation type Blocks
« Last post by msingh96 on July 18, 2024, 20:14 »Hello, I'm trying to use the active learning simulation methods but am having trouble setting up workflows to go forward. the active learning blocks tell me an initial training data set of type table was not provided... so I tried exporting existing trajectories from an MD simulation I had done with an MTP as table... but I'm fairly clueless as to exporting an existing table or old trajectory data to the workflow manager. the tutorials for active learning in the documentation do not use the new GUI, so I wasn't able to find much help there.
I'm sure there are concepts I'm not understanding but what I am trying to do is as follows:
I'm having trouble with the 3rd step of this list, how do I export the trajectories along with the energies and forces from my MD simulation to the active learning format?
Thanks, Mayur
I'm sure there are concepts I'm not understanding but what I am trying to do is as follows:
- Train an initial MLP using crystal training template, which is based on tutorial for HfO2
- Generate additional training using fitted MTP in MD simulation
- Active Learning on the data from MD.
I'm having trouble with the 3rd step of this list, how do I export the trajectories along with the energies and forces from my MD simulation to the active learning format?
Thanks, Mayur
9
General Questions and Answers / Transmission pathway per kpoint
« Last post by jalmeida on July 18, 2024, 16:02 »Dear
Please, is there a way to calculate the transmission pathway for a specific kpoint? I saw the documentation, but the "kpoints" flag only accepts intergers, so maybe we can just set the number of points in A and B direction.
Joseane
Please, is there a way to calculate the transmission pathway for a specific kpoint? I saw the documentation, but the "kpoints" flag only accepts intergers, so maybe we can just set the number of points in A and B direction.
Joseane
10
General Questions and Answers / How to trigger external molecule on sensor based FETs for sensing applications?
« Last post by techenthusiast on July 18, 2024, 12:33 »Hi, Good evening. I hope all of you are fine.
My doubt is - How do we trigger external molecules on sensor-based FETs for sensing applications??
Any tutorial videos(of process) as attachments would be highly appreciated.
Thank You.
The four fundamental regions of this bio-molecular p-i-n FET are the source (left electrode), drain (right electrode), central region (adenine–-thymine chain) along with a metallic cylindrical gate,
which is shown in BELOW Fig
Is this tutorial the same? https://docs.quantumatk.com/tutorials/molecular_junction/molecular_junction.html
My doubt is - How do we trigger external molecules on sensor-based FETs for sensing applications??
Any tutorial videos(of process) as attachments would be highly appreciated.
Thank You.
The four fundamental regions of this bio-molecular p-i-n FET are the source (left electrode), drain (right electrode), central region (adenine–-thymine chain) along with a metallic cylindrical gate,
which is shown in BELOW Fig
Is this tutorial the same? https://docs.quantumatk.com/tutorials/molecular_junction/molecular_junction.html