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) | 7.987 | 8.249 | 17.749 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.725 | 9.085 | 15.852 | 90.00 | 90.00 | 90.00 | -745.828 eV | 5.01% | Download CIF |
| MACE-OFF | P212121 (19) | 7.881 | 8.013 | 17.509 | 90.00 | 90.00 | 90.00 | -141123.999 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 8.122 | 8.395 | 17.942 | 90.00 | 90.00 | 90.00 | -741.177 eV | 0.76% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.340 | 9.328 | 18.105 | 90.00 | 90.00 | 90.00 | -745.468 eV | 3.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.156 | 8.397 | 19.001 | 90.00 | 90.00 | 90.00 | -141123.539 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.435 | 8.595 | 19.287 | 90.00 | 90.00 | 90.00 | -740.755 eV | 3.30% | 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.