Table 4.

Correspondence between the MD results and MX models.

	KR2 + Kr	MAR + Kr	tmBR + Kr	tmBR + Ar
Noble gas atoms	11	19	35	47
Matches	10	16	30	38
“Surface” atom matches, MD/MX	6/7	8/8	11/11	15/15
“Crystal” atom matches, MD/MX	4/4	5/5	18/22	23/27
“Internal” atom matches, MD/MX	–	3/6	1/2	0/5
Number of MD density peaks	133	96	96	102
Number of MD density peak clusters	46	37	39	38
Clusters not present in the MX model	38	31	26	23