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 | P212121 (19) | 8.830 | 13.553 | 14.941 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.782 | 13.294 | 14.484 | 90.00 | 90.00 | 90.00 | -1256.070 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 8.737 | 13.432 | 14.811 | 90.00 | 90.00 | 90.00 | -147702.655 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 8.839 | 13.564 | 14.954 | 90.00 | 90.00 | 90.00 | -1249.524 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.795 | 13.266 | 14.476 | 90.00 | 90.00 | 90.00 | -1256.082 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.734 | 13.364 | 14.800 | 90.00 | 90.00 | 90.00 | -147702.634 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.859 | 13.597 | 15.019 | 90.00 | 90.00 | 90.00 | -1249.491 eV | 0.20% | 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.