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) | 8.721 | 10.414 | 13.992 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.640 | 10.626 | 13.439 | 90.00 | 90.00 | 90.00 | -952.669 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 8.610 | 10.199 | 13.749 | 90.00 | 90.00 | 90.00 | -117977.183 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 8.737 | 10.447 | 14.015 | 90.00 | 90.00 | 90.00 | -948.068 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.648 | 10.598 | 13.618 | 90.00 | 90.00 | 90.00 | -952.577 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.547 | 10.179 | 13.800 | 90.00 | 90.00 | 90.00 | -117977.098 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.661 | 10.517 | 14.070 | 90.00 | 90.00 | 90.00 | -947.668 eV | 0.37% | 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.