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) | 5.757 | 7.198 | 14.862 | 101.08 | 99.22 | 90.86 | - | - | Download CIF |
| MACE | P-1 (2) | 5.694 | 7.125 | 14.771 | 101.32 | 99.16 | 90.31 | -416.547 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 5.613 | 6.890 | 14.693 | 99.45 | 99.61 | 90.20 | -49499.423 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 5.738 | 7.169 | 14.841 | 100.89 | 99.07 | 90.88 | -414.959 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.696 | 7.084 | 14.756 | 78.77 | 80.69 | 89.53 | -416.543 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.634 | 6.868 | 14.611 | 99.59 | 99.53 | 90.02 | -49499.416 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.792 | 7.127 | 14.618 | 100.30 | 99.00 | 90.59 | -414.926 eV | 0.65% | 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.