List your company
ResearchFormerly WizWand

Interatomic Potential Prediction on 3BPA 300 K

2.69Energy RMSE (meV)TACE
2.51363.70434.8956.0857May 23, 2024Sep 28, 2024Feb 3, 2025Jun 11, 2025Oct 17, 2025Feb 22, 2026Jul 1, 2026
Updated 4mo ago

Evaluation results

MethodLinks
TACECorrelation order=3, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.092.698.68
ICTP fullInference time (ms/structure)=6.45 ± 0.50, Memory consumption (GB/batch)=49.66 ± 0.00, Batch size=100, Training configurations=450, Number of runs=52024.052.79.45
ICTP symInference time (ms/structure)=5.31 ± 0.02, Memory consumption (GB/batch)=42.01 ± 0.11, Batch size=100, Training configurations=450, Number of runs=52024.052.79.39
MACEInference time (ms/structure)=4.66 ± 0.05, Memory consumption (GB/batch)=36.26 ± 0.00, Batch size=100, Training configurations=450, Number of runs=3, Evaluation Mode=re-run using ICTP training setup2024.052.819.47
MACE-Gaunt2026.072.99.2
SpinGTP2026.072.99
ICTP sym+ltInference time (ms/structure)=3.51 ± 0.22, Memory consumption (GB/batch)=39.08 ± 0.00, Batch size=100, Training configurations=450, Number of runs=52024.052.989.57
MACEBatch size=100, Training configurations=450, Inference time (ms/structure)=24.3, Citation Context=[33]2024.0538.8
MACE2025.0938.8
MACE2026.0738.8
BOTNet2026.073.111
TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=spatial2025.093.210
NequIPBatch size=100, Training configurations=450, Number of runs=3, Citation Context=[34]2024.053.2810.77
NequIP2025.093.310.8
NequIP2026.073.310.8
TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.093.510.2
Allegro2025.093.813
Allegro2026.073.8412.98
TACECorrelation order=2, Representation (sph/cart)=spherical, Domain (spa/spe)=spatial2025.09410.2
CACEBatch size=100, Training configurations=4502024.056.321.4
CACE2025.096.321.4
ACE2025.097.127.1