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feat: water rdf benchmark#660

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ddmms:mainfrom
lwehrhan:feat/add-water-rdf-benchmark
Draft

feat: water rdf benchmark#660
lwehrhan wants to merge 1 commit into
ddmms:mainfrom
lwehrhan:feat/add-water-rdf-benchmark

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@lwehrhan

@lwehrhan lwehrhan commented Jul 2, 2026

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Summary

This benchmark tests the ability of an MLIP to reproduce the correct water radial distribution function is a simulation of a bulk water box of 500 molecules over a 500 ps simulation.

Linked issue

Resolves #643

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

New decorators/callbacks

@joehart2001

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Hi @lwehrhan, #470 is also looking at RDFs of water (but compared to PBE) so it would be great to be in sync between these two and standardise rdfs calculation etc

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feat: new benchmark water radial distribution

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