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 | P-1 (2) | 7.773 | 8.611 | 11.920 | 103.74 | 101.60 | 94.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.517 | 8.583 | 12.025 | 104.81 | 103.08 | 93.87 | -531.772 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.485 | 7.527 | 11.957 | 74.64 | 73.55 | 88.67 | -58807.109 kJ/mol | 8.56% | Download CIF |
| UMA Best | P-1 (2) | 7.780 | 8.616 | 11.930 | 103.75 | 101.59 | 94.13 | -529.104 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.508 | 8.524 | 12.179 | 105.48 | 103.38 | 93.29 | -531.779 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.686 | 8.459 | 11.670 | 103.10 | 101.65 | 93.99 | -59278.257 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.776 | 8.628 | 12.004 | 103.83 | 101.67 | 94.25 | -529.096 eV | 0.19% | 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.