Topics

1

General Questions and Answers / export MD trajectories to extended XYZ

« on: August 27, 2024, 17:58 »

There's a decently old topic about exporting an MD trajectory to the xyz format. however it would also be helpful to export using the ASE package bundled with atk python. but I'm kind of lost on how to use ASE with QuantumATK. how do I load the MD trajectory, I want all of the data mind you, into atoms objects to export the data to external formats? exporting to trainingsets, then table is probably not what I want to do.

Mayur

2

General Questions and Answers / How to use the ActiveLearningSimulation type Blocks

« 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:

• 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

3

General Questions and Answers / Information and Capabilities of Pretrained MTPs in Force Field Library for MD

« on: May 20, 2024, 18:29 »

Hello QuantumATK users, this is my first post in the forum. I have started using QuantumATK for the MTP functionality it provides as advertised here: https://www.synopsys.com/manufacturing/quantumatk/atomistic-simulation-products/machine-learned-force-fields.html.

One exciting thing I found was the library of pretrained MTPs made available for users: https://docs.quantumatk.com/manual/ForceField.html#pretrained-moment-tensor-potential-mtp-parameter-sets

However I am struggling to use these effectively. I am running into two errors.
1. the nose-hoover thermostats seem to fail/atoms seem to explode for certain interfaces
2. atoms leave simulation regime and MD simulation stalls.

I am wondering if there are any examples or  information about the training data (structures) for these pretrained potentials.

Regards and Thanks, Mayur