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Hi @kuryla would be nice to have a calculator even if we do not plan to run the calculations, mainly as a reference of what we used. |
ElliottKasoar
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| Computational cost | ||
| ------------------ | ||
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| Low: tests are likely to take several days to run on GPU. |
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| Low: tests are likely to take several days to run on GPU. | |
| Very high: tests are likely to take several days to run on GPU. |
?
| bad: 0.4 | ||
| unit: g/cm^3 | ||
| tooltip: Mean Absolute Error for all systems | ||
| level_of_theory: Experimental density |
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| level_of_theory: Experimental density | |
| level_of_theory: Experimental |
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| AU_TO_G_CM3 = 1e24 / units.mol | ||
| G_CM3_TO_AU = 1 / AU_TO_G_CM3 |
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| AU_TO_G_CM3 = 1e24 / units.mol | |
| G_CM3_TO_AU = 1 / AU_TO_G_CM3 | |
| G_CM3_TO_AU = units.mol / 1e24 |
Can we not just go straight to this?
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| download_s3_data( | ||
| filename="liquid_densities.zip", | ||
| key="inputs/molecular_dynamics/liquid_densities/liquid_densities.zip", | ||
| ) | ||
| / "liquid_densities" |
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Is this supposed to be here/has this been uploaded?
I think we probably want this in outputs/... or something, since this is more set up as calculation inputs, not analysis inputs, but I also don't know if we want to do the analysis download as part of the script. I think I'd rather check for the data in calcs/.../outputs, and if it's not there, suggest downloading is using ml_peg download
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Summary
Benchmark of 61 organic liquid densities. Densities are computed from a NPT molecular dynamics run and errors are obtained with respect to the experimental densities.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-POLAR-1-M, MACE-POLAR-1-L, UMA-S-1P1-OMOL
New decorators/callbacks