Table 2. Structure Prediction Performance of AlphaCrystal with Ground Truth Space Groups.

target	mp_id	atom# in the unit cell	given space group	target space group	predicted contact map accuracy	reconstruct contact map accuracy	RMSD	MAE	RMS
Cr3O5	mp-1096920	8	1	1	0.939	0.917	0.411	0.314	0.387
Pb4O4	mp-550714	8	29	29	0.696	0.952	0.376	0.324	0.398
Co4P8	mp-14285	12	14	14	0.727	0.968	0.196	0.156	none
Ir4N8	mp-415	12	14	14	0.773	0.952	0.145	0.128	none
V2Cl10	mp-1101909	12	2	2	0.848	0.889	0.212	0.156	0.466
Co2As2S2	mp-553946	6	31	31	0.939	0.857	0.196	0.146	0.404
V2O1F7	mp-765500	10	1	1	0.939	1.0	0.336	0.255	none
V4O4F4	mp-754589	12	92	92	0.803	0.889	0.196	0.171	0.382
Fe4As4Se4	mp-1101894	12	14	14	1.0	1.0	0.193	0.163	0.531
Mn4Cu4P4	mp-20203	12	62	62	0.879	0.941	0.146	0.117	0.560