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) | 7.644 | 8.378 | 12.331 | 71.96 | 74.66 | 63.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.821 | 8.013 | 12.224 | 72.42 | 76.34 | 62.56 | -436.120 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.473 | 8.185 | 12.089 | 72.72 | 75.36 | 64.32 | -55886.811 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.635 | 8.368 | 12.339 | 71.97 | 74.68 | 63.85 | -433.665 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.887 | 8.033 | 11.743 | 77.69 | 81.96 | 62.55 | -436.059 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.378 | 8.290 | 11.318 | 78.92 | 82.66 | 64.90 | -55886.761 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.446 | 8.413 | 11.657 | 76.83 | 80.20 | 64.82 | -433.611 eV | 2.47% | 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.