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) | 8.723 | 14.435 | 21.065 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.843 | 14.067 | 21.321 | 90.00 | 90.00 | 90.00 | -1751.073 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.493 | 14.748 | 20.712 | 90.00 | 90.00 | 90.00 | -251522.569 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 8.726 | 14.452 | 21.086 | 90.00 | 90.00 | 90.00 | -1742.042 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.652 | 14.125 | 21.728 | 90.00 | 90.00 | 90.00 | -1751.039 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.285 | 14.872 | 21.152 | 90.00 | 90.00 | 90.00 | -251522.559 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.227 | 15.092 | 21.942 | 90.00 | 90.00 | 90.00 | -1741.419 eV | 2.40% | 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.