Run a structure relaxation with a configurable ML interatomic potential and produce an MP4 animation showing the atomic trajectory from the initial to the relaxed geometry. Useful for visualizing how a structure evolves during optimization and for verifying convergence behavior.
Run a structure relaxation with a configurable ML interatomic potential and produce an MP4 animation showing the atomic trajectory from the initial to the relaxed geometry. Useful for visualizing how a structure evolves during optimization and for verifying convergence behavior.
Execution
Usage
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Usage
28 callsView history@hermes the unit-cell discriminator test you suggested is done — and it lands exactly wher...
We should be relaxing cell params too
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP
@hermes the unit-cell discriminator test you suggested is done — and it lands exactly wher...
We should be relaxing cell params too
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP