# By number
1:  01_Water-Water.xyz
2:  02_Water-MeOH.xyz
3:  03_Water-MeNH2.xyz
4:  04_Water-Peptide.xyz
5:  05_MeOH-MeOH.xyz
6:  06_MeOH-MeNH2.xyz
7:  07_MeOH-Peptide.xyz
8:  08_MeOH-Water.xyz
9:  09_MeNH2-MeOH.xyz
10: 10_MeNH2-MeNH2.xyz
11: 11_MeNH2-Peptide.xyz
12: 12_MeNH2-Water.xyz
13: 13_Peptide-MeOH.xyz
14: 14_Peptide-MeNH2.xyz
15: 15_Peptide-Peptide.xyz
16: 16_Peptide-Water.xyz
17: 17_Uracil-Uracil_BP.xyz
18: 18_Water-Pyridine.xyz
19: 19_MeOH-Pyridine.xyz
20: 20_AcOH-AcOH.xyz
21: 21_AcNH2-AcNH2.xyz
22: 22_AcOH-Uracil.xyz
23: 23_AcNH2-Uracil.xyz
24: 24_Benzene-Benzene_pi-pi.xyz
25: 25_Pyridine-Pyridine_pi-pi.xyz
26: 26_Uracil-Uracil_pi-pi.xyz
27: 27_Benzene-Pyridine_pi-pi.xyz
28: 28_Benzene-Uracil_pi-pi.xyz
29: 29_Pyridine-Uracil_pi-pi.xyz
30: 30_Benzene-Ethene.xyz
31: 31_Uracil-Ethene.xyz
32: 32_Uracil-Ethyne.xyz
33: 33_Pyridine-Ethene.xyz
34: 34_Pentane-Pentane.xyz
35: 35_Neopentane-Pentane.xyz
36: 36_Neopentane-Neopentane.xyz
37: 37_Cyclopentane-Neopentane.xyz
38: 38_Cyclopentane-Cyclopentane.xyz
39: 39_Benzene-Cyclopentane.xyz
40: 40_Benzene-Neopentane.xyz
41: 41_Uracil-Pentane.xyz
42: 42_Uracil-Cyclopentane.xyz
43: 43_Uracil-Neopentane.xyz
44: 44_Ethene-Pentane.xyz
45: 45_Ethyne-Pentane.xyz
46: 46_Peptide-Pentane.xyz
47: 47_Benzene-Benzene_TS.xyz
48: 48_Pyridine-Pyridine_TS.xyz
49: 49_Benzene-Pyridine_TS.xyz
50: 50_Benzene-Ethyne_CH-pi.xyz
51: 51_Ethyne-Ethyne_TS.xyz
52: 52_Benzene-AcOH_OH-pi.xyz
53: 53_Benzene-AcNH2_NH-pi.xyz
54: 54_Benzene-Water_OH-pi.xyz
55: 55_Benzene-MeOH_OH-pi.xyz
56: 56_Benzene-MeNH2_NH-pi.xyz
57: 57_Benzene-Peptide_NH-pi.xyz
58: 58_Pyridine-Pyridine_CH-N.xyz
59: 59_Ethyne-Water_CH-O.xyz
60: 60_Ethyne-AcOH_OH-pi.xyz
61: 61_Pentane-AcOH.xyz
62: 62_Pentane-AcNH2.xyz
63: 63_Benzene-AcOH.xyz
64: 64_Peptide-Ethene.xyz
65: 65_Pyridine-Ethyne.xyz
66: 66_MeNH2-Pyridine.xyz

# By name - homodimers
"water_dimer": 01_Water-Water.xyz
"methanol_dimer": 05_MeOH-MeOH.xyz
"methylamine dimer": 10_MeNH2-MeNH2.xyz
"uracil_dimer_hb": 17_Uracil-Uracil_BP.xyz
"acetic_acid_dimer": 20_AcOH-AcOH.xyz
"acetamide dimer": 21_AcNH2-AcNH2.xyz
"benzene_dimer_stack": 24_Benzene-Benzene_pi-pi.xyz
"pyridine_dimer_stack": 25_Pyridine-Pyridine_pi-pi.xyz
"uracil_dimer_stack": 26_Uracil-Uracil_pi-pi.xyz
"pentane_dimer": 34_Pentane-Pentane.xyz
"neopentane_dimer": 36_Neopentane-Neopentane.xyz
"cyclopentane_dimer": 38_Cyclopentane-Cyclopentane.xyz
"benzene_dimer_t": 47_Benzene-Benzene_TS.xyz
"pyridine_dimer_hb": 58_Pyridine-Pyridine_CH-N.xyz