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) | 5.669 | 9.735 | 37.751 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.636 | 9.772 | 36.760 | 90.00 | 90.00 | 90.00 | -1436.414 eV | 0.60% | Download CIF |
| MACE-OFF | P212121 (19) | 5.501 | 9.583 | 36.842 | 90.00 | 90.00 | 90.00 | -158282.862 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 5.670 | 9.738 | 37.763 | 90.00 | 90.00 | 90.00 | -1430.699 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.634 | 9.854 | 36.524 | 90.00 | 90.00 | 90.00 | -1436.407 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.480 | 9.629 | 36.596 | 90.00 | 90.00 | 90.00 | -158282.876 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.611 | 9.878 | 37.288 | 90.00 | 90.00 | 90.00 | -1430.624 eV | 0.62% | 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.