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) | 7.760 | 9.812 | 15.907 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.458 | 9.641 | 15.450 | 90.00 | 90.00 | 90.00 | -840.448 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 7.617 | 9.599 | 15.757 | 90.00 | 90.00 | 90.00 | -91535.649 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 7.766 | 9.822 | 15.909 | 90.00 | 90.00 | 90.00 | -838.152 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.438 | 9.664 | 15.497 | 90.00 | 90.00 | 90.00 | -840.470 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.661 | 9.401 | 16.084 | 90.00 | 90.00 | 90.00 | -91535.655 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.767 | 9.626 | 16.317 | 90.00 | 90.00 | 90.00 | -838.052 eV | 0.76% | 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.