Table 2. Prediction Performance of MLatticeABC in Terms of R² Score for a, b, c, and V over Different Crystal Systems.

crystal system	train set size	test set size	a	b	c	V
cubic	14,660	3665	0.973 ± 0.007			0.793 ± 0.115
hexagonal	7394	1849	0.900 ± 0.013		0.757 ± 0.036	0.852 ± 0.117
trigonal	8868	2218	0.838 ± 0.013		0.700 ± 0.075	0.898 ± 0.063
tetragonal	11,723	2931	0.858 ± 0.011		0.677 ± 0.029	0.862 ± 0.033
orthorhombic	21,440	5361	0.779 ± 0.012	0.603 ± 0.029	0.654 ± 0.022	0.787 ± 0.070
monoclinic	23,897	5975	0.530 ± 0.022	0.498 ± 0.015	0.518 ± 0.013	0.881 ± 0.076
triclinic	12,237	3060	0.788 ± 0.011	0.754 ± 0.021	0.664 ± 0.024	0.856 ± 0.103