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Hi,
I'm trying to train a model using forces and energies for silicon, based on the tutorial found here: https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_03_force_models.html.
The t…
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I realize that this feature request is a pretty vague but I wanted to just bring up some changes to diffsims that I am interested in making, most of which surrounding adding some more tools for visual…
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It would be nice to have certain functionality available as single functions. While these are less flexible compared to the `GenericMaster` classes, still for users who mainly want to calculate specif…
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# Introduction
There have been an emerging trend and great interest in foundation machine learning interatomic potentials (MLIPs/MLFFs) for simulating atomistic systems close to density functional …
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We are considering replacing the `train` function for each model architecture with a
`Trainer` class. This change aims not only to improve our code structure but also to pave
the way for integrating…
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Hi, thanks a lot for your work.
I have some conformations and I wanted to rank them based on one of your pretrained models.
1) I have created a new conda env, changing from torch-geometric==2.0…
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**Submitting author:** @alfredohernandezinostroza (Alfredo Hernández)
**Repository:** https://github.com/alfredohernandezinostroza/MetaSpread
**Branch with paper.md** (empty if default branch): paper
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In #111 @hakonanes asked about where the new `ReciprocalLatticePoint` or `CrystalPlane` class will be used in `diffsims`. This reminded me that we need to look at the overall architecture for differen…