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) | 8.779 | 12.715 | 12.716 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.640 | 11.445 | 13.117 | 90.00 | 90.00 | 90.00 | -964.774 eV | 2.45% | Download CIF |
| MACE-OFF | P212121 (19) | 8.593 | 12.782 | 12.913 | 90.00 | 90.00 | 90.00 | -175253.928 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 8.874 | 12.849 | 12.948 | 90.00 | 90.00 | 90.00 | -960.556 eV | 0.66% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.496 | 11.594 | 13.214 | 90.00 | 90.00 | 90.00 | -965.015 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.918 | 11.926 | 13.575 | 90.00 | 90.00 | 90.00 | -175252.832 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.059 | 11.981 | 13.647 | 90.00 | 90.00 | 90.00 | -959.466 eV | 2.71% | 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.