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 | Fdd2 (43) | 14.402 | 27.795 | 4.152 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 14.871 | 26.505 | 4.071 | 90.00 | 90.00 | 90.00 | -1185.832 eV | 1.64% | Download CIF |
| MACE-OFF | Fdd2 (43) | 14.315 | 27.941 | 3.863 | 90.00 | 90.00 | 90.00 | -194926.330 kJ/mol | 1.35% | Download CIF |
| UMA | Fdd2 (43) | 14.621 | 27.559 | 4.182 | 90.00 | 90.00 | 90.00 | -1182.511 eV | 0.52% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 14.670 | 26.595 | 4.125 | 90.00 | 90.00 | 90.00 | -592.871 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.870 | 14.253 | 14.243 | 90.00 | 97.78 | 90.00 | -97463.156 kJ/mol | 61.54% | Download CIF |
| GAFF+UMA Best | Fdd2 (43) | 14.522 | 27.643 | 4.205 | 90.00 | 90.00 | 90.00 | -591.249 eV | 0.44% | 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.