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) | 10.730 | 14.309 | 21.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.495 | 13.993 | 21.200 | 90.00 | 90.00 | 90.00 | -2049.782 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 10.444 | 13.884 | 20.670 | 90.00 | 90.00 | 90.00 | -206975.636 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 10.676 | 14.141 | 21.373 | 90.00 | 90.00 | 90.00 | -2043.314 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.357 | 14.027 | 20.898 | 90.00 | 90.00 | 90.00 | -2050.205 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.388 | 13.926 | 20.807 | 90.00 | 90.00 | 90.00 | -206975.425 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.515 | 14.246 | 20.900 | 90.00 | 90.00 | 90.00 | -2043.237 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.