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) | 7.183 | 14.789 | 41.450 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.757 | 14.471 | 40.391 | 90.00 | 90.00 | 90.00 | -2713.556 eV | 1.77% | Download CIF |
| MACE-OFF | P212121 (19) | 7.069 | 14.714 | 41.145 | 90.00 | 90.00 | 90.00 | -281810.325 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 7.112 | 14.793 | 41.321 | 90.00 | 90.00 | 90.00 | -2703.496 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.761 | 14.584 | 40.262 | 90.00 | 90.00 | 90.00 | -2712.647 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.791 | 14.688 | 40.766 | 90.00 | 90.00 | 90.00 | -281810.945 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.926 | 14.946 | 41.409 | 90.00 | 90.00 | 90.00 | -2703.449 eV | 0.79% | 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.