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) | 5.481 | 6.791 | 35.877 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.322 | 6.735 | 36.318 | 90.00 | 90.00 | 90.00 | -881.145 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.255 | 6.828 | 35.090 | 90.00 | 90.00 | 90.00 | -93366.250 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 5.425 | 6.759 | 35.725 | 90.00 | 90.00 | 90.00 | -877.861 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.421 | 6.618 | 36.204 | 90.00 | 90.00 | 90.00 | -880.977 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.250 | 6.806 | 34.769 | 90.00 | 90.00 | 90.00 | -93366.299 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.478 | 6.670 | 35.760 | 90.00 | 90.00 | 90.00 | -877.734 eV | 0.36% | 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.