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) | 10.312 | 10.849 | 13.877 | 69.65 | 87.60 | 63.67 | - | - | Download CIF |
| MACE | P-1 (2) | 10.195 | 10.784 | 13.665 | 69.68 | 87.85 | 62.81 | -843.065 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 10.215 | 10.688 | 13.393 | 70.38 | 87.74 | 62.12 | -89548.243 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 10.350 | 10.763 | 13.638 | 70.11 | 87.06 | 63.09 | -841.368 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.780 | 10.313 | 14.392 | 70.82 | 87.77 | 66.55 | -842.959 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.932 | 10.471 | 13.603 | 70.07 | 86.02 | 65.28 | -89548.144 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.957 | 10.415 | 14.126 | 70.60 | 86.01 | 65.40 | -841.302 eV | 1.93% | 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.