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) | 12.852 | 7.850 | 24.132 | 90.00 | 101.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.172 | 7.908 | 24.750 | 90.00 | 102.48 | 90.00 | -1581.673 eV | 1.51% | Download CIF |
| MACE-OFF | C2/c (15) | 12.622 | 7.856 | 23.162 | 90.00 | 95.57 | 90.00 | -198623.361 kJ/mol | 1.54% | Download CIF |
| UMA Best | C2/c (15) | 12.855 | 7.854 | 24.137 | 90.00 | 101.57 | 90.00 | -1574.936 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.991 | 7.787 | 25.561 | 90.00 | 101.39 | 90.00 | -1581.679 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.906 | 7.740 | 23.022 | 90.00 | 94.87 | 90.00 | -198623.401 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.503 | 7.721 | 23.954 | 90.00 | 97.38 | 90.00 | -1574.371 eV | 1.63% | 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.