How to obtain the MACE descriptor derivatives? #1328
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The MACE calculator allows the extraction of atom features from mace layers as descriptors. I am wondering if it is possible to get derivatives to those descriptors w.r.t. the nuclear coordinates i.e. a Jacobian matrix? |
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Replies: 1 comment
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Hey @shoubhikraj, at the moment this is not possible from the ASE calculator, but it is possible to do from the model directly, by looking at the node_features output of the mace model, and writing your own wrapper. Be aware that you will then need to differentiate a vector, which might be expensive depending on how you do it. You should look at the vmap options or functorch to make it more efficient. |
Beta Was this translation helpful? Give feedback.
Hey @shoubhikraj, at the moment this is not possible from the ASE calculator, but it is possible to do from the model directly, by looking at the node_features output of the mace model, and writing your own wrapper. Be aware that you will then need to differentiate a vector, which might be expensive depending on how you do it. You should look at the vmap options or functorch to make it more efficient.