Initial Structure to Relaxed Energy on OC20 IS2RE (val)

0.3663Energy MAE (ID)DeMol

Evaluation Results

Method
DeMol2026.02	0.3663	0.4302	0.3746	0.3804	0.3879	12.04	6.98	10.86	7.01	9.23	—	—
Uni-Mol+2023.03	0.3795	0.4526	0.4011	0.4021	0.4088	11.15	6.71	9.9	6.68	8.61	—	—
Unimol+2026.02	0.3795	0.4526	0.4011	0.4021	0.4088	11.15	6.71	9.9	6.68	8.61	—	—
TGT-At2026.02	0.3813	0.4454	0.3917	0.3936	0.403	11.15	6.87	10.47	6.8	8.82	—	—
EquiFormer2023.03	0.4156	0.4976	0.4165	0.4344	0.441	7.47	4.64	7.19	4.84	6.04	—	—
EquiFormer+NN2026.02	0.4156	0.4976	0.4165	0.4344	0.441	7.47	4.64	7.19	4.84	6.04	—	—
DRFormer2023.03	0.4187	0.4863	0.4321	0.4332	0.4425	8.39	5.42	8.12	5.44	6.84	—	—
DRFormer2026.02	0.4187	0.4863	0.4321	0.4332	0.4425	8.39	5.42	8.12	5.44	6.84	—	—
EquiFormer2023.03	0.4222	0.542	0.4231	0.4754	0.4657	7.23	3.77	7.13	4.1	5.56	—	—
DRFormer2026.02	0.4222	0.542	0.4231	0.4754	0.4657	7.23	3.77	7.13	4.1	5.56	—	—
Graphormer-3D2023.03	0.4329	0.585	0.4441	0.5299	0.498	—	—	—	—	—	—	—
Graphormer-3D2026.02	0.4329	0.585	0.4441	0.5299	0.498	—	—	—	—	—	—	—
GNS2023.03	0.47	0.51	0.48	0.46	0.48	—	—	—	—	—	—	—
GNS+NN2026.02	0.47	0.51	0.48	0.46	0.48	—	—	—	—	—	—	—
Equiformer2022.06	0.5088	0.6271	0.5051	0.5545	0.5489	4.88	2.93	4.92	2.98	3.93	—	—
SEGNN2022.06	0.531	0.6432	0.5341	0.5777	0.5715	5.32	2.8	4.89	3.09	4.03	—	—
GNS2023.03	0.54	0.65	0.55	0.59	0.5825	—	—	—	—	—	—	—
GNS2026.02	0.54	0.65	0.55	0.59	0.5825	—	—	—	—	—	—	—
MFAENET2024.06	0.5437	—	—	—	0.5691	—	—	—	—	—	8.809	3,919.8
FAENET2024.06	0.5446	—	—	—	0.5679	—	—	—	—	—	6.199	3,863.3
(S)EGNN2022.06	0.5497	0.6851	0.5519	0.6102	0.5992	4.99	2.5	4.71	2.88	3.77	—	—
ComENet2022.06	0.5558	0.6602	0.5491	0.5901	0.5888	4.17	2.71	4.53	2.83	3.56	—	—
GemNet-T2022.06	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	—	—
GemNet-T2023.03	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	—	—
GemNet-T2022.06	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	—	—
GemNet-T2026.02	0.5561	0.7342	0.5659	0.6964	0.6382	4.51	2.24	4.37	2.38	3.38	—	—
SphereNet2022.06	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	—	—
SphereNet2023.03	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	—	—
SphereNet2022.06	0.5632	0.6682	0.559	0.619	0.6023	4.56	2.7	4.59	2.7	3.64	—	—
SphereNet2026.02	0.5632	0.6682	0.559	0.619	0.6024	4.56	2.7	4.59	2.7	3.64	—	—
DimeNet++2022.06	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	—	—
DimeNet++2023.03	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	—	—
DimeNet++2022.06	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	—	—
DimeNet++2026.02	0.5636	0.7127	0.5612	0.6492	0.6217	4.25	2.48	4.4	2.56	3.42	—	—
CGCNN2022.06	0.6203	0.7426	0.6001	0.6708	0.6585	3.36	2.11	3.53	2.29	2.82	—	—
SchNet2022.06	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	—	—
SchNet2023.03	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	—	—
SchNet2022.06	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	—	—
SchNet2026.02	0.6465	0.7074	0.6475	0.6626	0.666	2.96	2.22	3.03	2.38	2.65	—	—