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#405 adds a first definition of atomistic models, here are a couple of things left out of the initial PR that will need to be done:
- [x] Example using the code to export a model & run a simulation…
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This is a meta-issue to serve as a list of the different integrations between metatensor atomistic models and simulation engines. Any longer discussion should be split into a separate issue and linked…
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## Data flow
See [Metatensor - Data flow](https://docs.metatensor.org/latest/atomistic/overview.html#data-flow-between-the-model-and-engine)
* ESPResSo needs to export a neighbor list in the for…
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It would be very useful to have (at least) the option of bundling the extensions with the model file so that it's a single object that can be shared across architectures. Related, but separate, is how…
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I've been exploring multi-resolution methods (such as ONIOM and QM/MM) to couple atomic-level details to large biomolecular constructs.
What I'd like to explore is how to unite these models, from bot…
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Hi,
Thanks for this great library.
I think I noticed a slight inconsistency in the code from the paper. The paper states that the ALIGNN layer first performs the edge-gated graph convolution on …
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1. COMPUTATIONAL_MODEL:
definition: Model category according to the RoMM
parent: CUBA.CUDS_COMPONENT
RoMM defines categories for models, not for computational models ...
RoMM c…
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Background, dataloader slows down over time, especially when using a large number of slides; data that is persistent in memory loads quickly (case for very small number sslides), but not when training…
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Dear developers,
I attempted to calculate coarse-grained partial charges for graphene-like molecules using a Python script.
Initially, my atomistic model comprises ~ 40 atoms and, after coarse…
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Please find below a conversation with @ceriottm , who kindly agreed (suggested, actually) to share this here as a record of the reasoning behind the current scope of the `atomistic.software` list and …