HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 15.680 | 6.617 | 17.011 | 90.00 | 115.87 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.256 | 6.424 | 17.226 | 90.00 | 114.48 | 90.00 | -1072.752 eV | 1.28% | Download CIF |
| MACE-OFF | C2/c (15) | 14.825 | 6.868 | 16.531 | 90.00 | 111.33 | 90.00 | -177437.946 kJ/mol | 2.43% | Download CIF |
| UMA Best | C2/c (15) | 15.875 | 6.760 | 16.992 | 90.00 | 114.66 | 90.00 | -1066.502 eV | 0.70% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.138 | 6.555 | 15.876 | 90.00 | 116.21 | 90.00 | -1071.763 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.694 | 6.559 | 15.934 | 90.00 | 120.77 | 90.00 | -177437.557 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.232 | 6.813 | 16.593 | 90.00 | 115.03 | 90.00 | -1066.265 eV | 1.57% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.