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) | 13.056 | 14.775 | 8.449 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 12.440 | 14.757 | 8.330 | 90.00 | 95.85 | 90.00 | -1115.776 eV | 1.14% | Download CIF |
| MACE-OFF | Cc (9) | 12.666 | 14.397 | 8.236 | 90.00 | 93.61 | 90.00 | -116521.844 kJ/mol | 1.45% | Download CIF |
| UMA Best | Cc (9) | 12.872 | 14.739 | 8.409 | 90.00 | 95.33 | 90.00 | -1108.888 eV | 0.40% | Download CIF |
| GAFF+MACE | Cc (9) | 12.424 | 14.759 | 8.340 | 90.00 | 95.63 | 90.00 | -1115.774 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.643 | 14.379 | 8.254 | 90.00 | 93.59 | 90.00 | -116521.844 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Cc (9) | 12.773 | 14.721 | 8.418 | 90.00 | 95.15 | 90.00 | -1108.869 eV | 0.52% | 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.