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Water density#423

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kuryla wants to merge 27 commits intoddmms:mainfrom
kuryla:water_density
Open

Water density#423
kuryla wants to merge 27 commits intoddmms:mainfrom
kuryla:water_density

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@kuryla kuryla commented Mar 12, 2026

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Summary

Molecular dynamics benchmark for water density at different temperatures.

Linked issue

Resolves #

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

mace-mp-0b3

New decorators/callbacks

Domantas Kuryla and others added 27 commits February 22, 2026 01:44
Water densities analysis
559d50f
change thresholds
7fdbfab
Water density app
18dc038
Water density docs
48f74ec
@kuryla @joehart2001 @ElliottKasoar
3dTMV benchmark (ddmms#380)
2983367 
Co-authored-by: Domantas Kuryla <dk584@icepc16>
Co-authored-by: joehart2001 <jh2536@cam.ac.uk>
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
@ElliottKasoar
Update MACE (ddmms#398)
9273e62
@ElliottKasoar
Tidy 3dTMV benchmark (ddmms#399)
64a07ba
@ElliottKasoar
Fix setting MACE default dtype (ddmms#400)
cb849a5
@ElliottKasoar
Add mace-polar models (ddmms#401)
58c07d9
@ElliottKasoar
Bump version for release 0.3.1
1e97659
@PythonFZ
Add BMIM Cl bond formation benchmark (ddmms#334)
ee54957
@kuryla @ElliottKasoar
Add QUID benchmark (ddmms#402)
e366e1a 
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
@zwei-beiner @ElliottKasoar
Add silicon interstitial NEBs benchmark (ddmms#326)
4766cf6 
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
@kuryla @ElliottKasoar @joehart2001
Float64 precision for static tests (ddmms#408)
f7b2bf2 
Co-authored-by: Domantas Kuryla <dk584@icepc16>
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
@kuryla @ElliottKasoar
ACONFL (ddmms#389)
7df6ce6 
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
@joehart2001
Add loading wheels to site load and tab switching (ddmms#414)
954b429
@ElliottKasoar
Update pre-commit (ddmms#418)
b6f2af1
@joehart2001
Show structure file path in WEAS app (ddmms#417)
ff648f5
@joehart2001 @ElliottKasoar
Add structure visualisation for density scatter plots (ddmms#416)
8d0bada 
Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
@ElliottKasoar
Update and add bounds for dependencies (ddmms#419)
e0a20cd
@joehart2001
Replace trained_on_d3 with trained_on_dispersion (ddmms#413)
ec090d4
Allow custom options to be passed to calculations
77d0008
Water density calc
291fa13
Rename test and compute mean density from log
9ce882c
Water density app
9adbfec
Water density app
2aede59
Reset default equilib time and log interval in analysis
a314850
@kuryla kuryla added the new benchmark Proposals and suggestions for new benchmarks label Mar 12, 2026
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@kuryla @ElliottKasoar @PythonFZ @zwei-beiner @joehart2001