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) | 8.195 | 9.563 | 9.753 | 68.11 | 73.14 | 85.38 | - | - | Download CIF |
| MACE | P-1 (2) | 8.185 | 9.418 | 9.719 | 68.10 | 71.82 | 84.53 | -468.338 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 8.103 | 9.215 | 9.420 | 67.51 | 74.04 | 85.31 | -47885.726 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 8.193 | 9.488 | 9.711 | 68.04 | 72.95 | 85.59 | -466.951 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.630 | 8.925 | 9.218 | 74.51 | 85.55 | 72.78 | -468.316 eV | 5.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.315 | 8.924 | 9.333 | 71.43 | 87.10 | 75.29 | -47885.650 kJ/mol | 4.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.527 | 9.033 | 9.447 | 74.61 | 87.56 | 75.07 | -466.821 eV | 5.01% | 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.