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ResearchFormerly WizWand

Energy and force prediction on 3BPA (Dihedral slices)

7.6Energy RMSETACE
6.556413.600720.64527.6893May 23, 2024Aug 11, 2024Oct 31, 2024Jan 19, 2025Apr 10, 2025Jun 29, 2025Sep 18, 2025
Updated 7mo ago

Evaluation results

MethodLinks
TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.097.618.9
MACECitation Context=[33]2024.057.816.5
MACE2025.097.816.5
MACEEvaluation Mode=re-run2024.058.5617.69
ICTP full2024.059.8217.52
ICTP sym2024.0510.6417.18
TACECorrelation order=3, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.091116.45
TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=spatial2025.0911.418.3
ICTP sym+lt2024.0513.0319.31
TACECorrelation order=2, Representation (sph/cart)=spherical, Domain (spa/spe)=spatial2025.0914.418.8
NequIPInference Results Source=[33]2024.0523.223.1
NequIP2025.0923.223.1
MACENtrain=502024.0527.7948.91
ICTPsymNtrain=502024.0531.0647.68
ICTPsym+ltNtrain=502024.0533.4449.08
ICTPfullNtrain=502024.0533.6947.12