Force field-inspired transformer network assisted crystal density prediction for energetic materials

Table 3 The test MAE and RMSE for each model in different density region

Density region	Models	MAE (g/cm³)	RMSE (g/cm³)
1) ρ ≥ 1.8 g/cm³	RF	0.0818 ± 0.0107	0.1169 ± 0.0219
	GATv2	0.0522 ± 0.0032	0.0681 ± 0.0057
	D-MPNNs	0.0476 ± 0.0033	0.0564 ± 0.0020
	FFiNet	0.0573 ± 0.0034	0.0739 ± 0.0056
	FFiTrNet	0.0446 ± 0.0045	0.0556 ± 0.0036
2) 1.6 g/cm³ ≤ ρ < 1.8 g/cm³	RF	0.0544 ± 0.0024	0.0710 ± 0.0060
	GATv2	0.0482 ± 0.0064	0.0631 ± 0.0112
	D-MPNNs	0.0436 ± 0.0059	0.0604 ± 0.0113
	FFiNet	0.0439 ± 0.0037	0.0631 ± 0.0081
	FFiTrNet	0.0422 ± 0.0021	0.0567 ± 0.0068
3) 1.4 g/cm³ ≤ ρ < 1.6 g/cm³	RF	0.0380 ± 0.0008	0.0479 ± 0.0006
	GATv2	0.0326 ± 0.0012	0.0404 ± 0.0018
	D-MPNNs	0.0316 ± 0.0015	0.0387 ± 0.0016
	FFiNet	0.0331 ± 0.0003	0.0412 ± 0.0002
	FFiTrNet	0.0325 ± 0.0003	0.0407 ± 0.0004
4) ρ < 1.4 g/cm³	RF	0.0321 ± 0.0014	0.0449 ± 0.0040
	GATv2	0.0308 ± 0.0003	0.0459 ± 0.0047
	D-MPNNs	0.0287 ± 0.0006	0.0443 ± 0.0067
	FFiNet	0.0309 ± 0.0018	0.0473 ± 0.0069
	FFiTrNet	0.0297 ± 0.0011	0.0443 ± 0.0029

ISSN: 1758-2946