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POST /materials/structure/relax/animation · Routes on Ouro

9d

Input

Input file*

Ouro will include this file with the request

Fmax

Force convergence (eV/Å). Must be between 0 and 1. Adjustable in steps of 0.01.

Max Steps

Maximum optimization steps. Must be between 1 and 1000.

Max Frames

Maximum number of frames to include in animation. Must be between 10 and 500.

VideoResolution

Video resolution quality

Animation Fps

Frames per second for animation. Must be between 5 and 60.

Optimize cell

Whether to optimize cell parameters using ExpCellFilter

Output

POST /materials/structure/relax/animation

Relax a crystal structure with animation

1 reference

We should be relaxing cell params too
post
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
1d

Route views over time

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