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) | 4.913 | 8.736 | 19.671 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.828 | 8.833 | 18.440 | 90.00 | 90.00 | 90.00 | -571.068 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 4.849 | 8.740 | 19.258 | 90.00 | 90.00 | 90.00 | -80742.900 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 4.915 | 8.743 | 19.682 | 90.00 | 90.00 | 90.00 | -569.858 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.806 | 8.868 | 18.394 | 90.00 | 90.00 | 90.00 | -571.015 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.727 | 8.947 | 18.281 | 90.00 | 90.00 | 90.00 | -80742.923 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.840 | 8.995 | 19.240 | 90.00 | 90.00 | 90.00 | -569.542 eV | 1.10% | 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.