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Data sources: Datacite
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Model . 2025
License: CC BY
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Model . 2025
License: CC BY
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NequIP & Allegro Foundation Potentials

Authors: Kavanagh, Seán R.; MIR Group @ Harvard;

NequIP & Allegro Foundation Potentials

Abstract

These are 'large' NequIP/Allegro models, optimised for speed and accuracy with a greater priority placed on accuracy. The `MP` models are trained only on the `MPTrj` (~1.5M frames) datasets (i.e. matbench-discovery 'compliant'), and so are only recommended for benchmarking and not production work. The `OAM` modles are pre-trained on the `OMat24` dataset (~101M frames), and fine-tuned on the `sAlex` (~10.5M frames) and `MPTrj` (~1.5M frames) datasets. These are the recommended `NequIP`/`Allegro` models for most applications in inorganic solids, having been trained on the largest available open-access datasets. We find the NequIP OAM model to currently lie on the upper-right quadrant of the Pareto front when compared to other leading foundation models (preprint incoming), showing an optimal balance of speed and accuracy. See `nequip.net` and `matbench-discovery` submission for further details – in particular, for details on including model accelerations, and training config files. See https://nequip.readthedocs.io/en/latest/guide/training-techniques/fine_tuning.html for details on fine-tuning `NequIP`/`Allegro` models.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average