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) | 6.651 | 14.110 | 14.633 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.001 | 13.963 | 13.974 | 90.00 | 90.00 | 90.00 | -885.610 eV | 2.55% | Download CIF |
| MACE-OFF | P212121 (19) | 6.416 | 13.869 | 14.441 | 90.00 | 90.00 | 90.00 | -97979.362 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 6.628 | 14.097 | 14.565 | 90.00 | 90.00 | 90.00 | -880.618 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.002 | 13.973 | 13.994 | 90.00 | 90.00 | 90.00 | -885.590 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.437 | 13.693 | 14.481 | 90.00 | 90.00 | 90.00 | -97979.354 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.514 | 13.952 | 14.561 | 90.00 | 90.00 | 90.00 | -880.557 eV | 0.61% | 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.