Table 1.

Summary information for the DES370K, DES15K, and DES5M databases.

Database	Protocol	Monomers	Dimers	Groups	Dimer geometries
DES370K	Dimer scans based on QM optimizationa	166	3,436	3,476	97,368
	Dimer scans based on MD configurationsb	382	466	6,133	166,914
	Homodimer single points based on MD configurationsc	91	91	910	42,201
	Heterodimer single points based on MD configurationsd	261	261	2,150	64,476
	Total	392	3,691	12,669	370,959
DES15K (subset of DES370K)	Dimer scans based on QM optimizationa	159	3,052	3,052	12,183
	Dimer scans based on MD configurationsb	137	206	1,929	2,468
	Total	159	3,052	4,981	14,651
DES5M	Dimer scans based on QM optimizationa	153	2,826	71,847	2,404,926
	Dimer scans based on MD configurationsb	159	328	47,648	1,646,832
	Homodimer single points based on MD configurationsc	138	138	12,983	464,951
	Heterodimer single points based on MD configurationsd	163	163	14,641	439,229
	Total	206	2,967	147,119	4,955,938

For each database, we list the protocols employed to generate particular subsets of the data, counts associated with those subsets, and the total count across subsets. The counts shown are the number of chemically distinct monomer types (“Monomers”); the number of chemically distinct dimer types (“Dimers”); the number of groups (“Groups”), where a group is a set of connected calculations, such as those from a radial profile under a dimer-scan protocol or those from a single MD frame under a single-point protocol; and the total number of dimer calculations (i.e., entries in the database) (“Dimer geometries”).

^aReference dimer geometries were identified using QM optimization and used to construct a group of radial scan–based geometries.

^bReference dimer geometries were extracted from MD simulations of neat liquids and solvated monomers and used to construct a group of radial scan–based geometries.

^cReference multimer geometries were extracted from MD simulations of neat liquids and decomposed into a group of single-point dimer geometries.

^dReference multimer geometries were extracted from MD simulations of solvated monomers and decomposed into a group of single-point dimer geometries.