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) | 37.233 | 42.675 | 4.808 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 36.725 | 41.995 | 4.793 | 90.00 | 90.00 | 90.00 | -5044.422 eV | 0.55% | Download CIF |
| MACE-OFF | Fdd2 (43) | 36.184 | 42.766 | 4.859 | 90.00 | 90.00 | 90.00 | -596606.651 kJ/mol | 0.68% | Download CIF |
| UMA | Fdd2 (43) | 36.942 | 42.890 | 4.920 | 90.00 | 90.00 | 90.00 | -5025.578 eV | 0.60% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 35.945 | 41.872 | 4.883 | 90.00 | 90.00 | 90.00 | -5043.434 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 36.283 | 42.911 | 4.814 | 90.00 | 90.00 | 90.00 | -596606.368 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA Best | Fdd2 (43) | 37.437 | 42.969 | 4.841 | 90.00 | 90.00 | 90.00 | -5024.867 eV | 0.32% | 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.