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 | Cc (9) | 5.872 | 11.912 | 10.793 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.828 | 11.749 | 10.183 | 90.00 | 91.97 | 90.00 | -497.104 eV | 1.51% | Download CIF |
| MACE-OFF | Cc (9) | 5.871 | 11.719 | 10.491 | 90.00 | 94.05 | 90.00 | -76316.090 kJ/mol | 0.76% | Download CIF |
| UMA Best | Cc (9) | 5.876 | 11.913 | 10.800 | 90.00 | 94.29 | 90.00 | -496.528 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 6.237 | 10.738 | 10.623 | 90.00 | 98.06 | 90.00 | -497.016 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.227 | 10.821 | 10.596 | 90.00 | 97.79 | 90.00 | -76316.076 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | Cc (9) | 6.149 | 11.111 | 10.955 | 90.00 | 97.80 | 90.00 | -496.525 eV | 2.48% | 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.