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) | 7.612 | 7.695 | 15.521 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.279 | 7.575 | 14.130 | 90.00 | 90.00 | 90.00 | -580.793 eV | 2.48% | Download CIF |
| MACE-OFF | P212121 (19) | 7.340 | 7.531 | 14.817 | 90.00 | 90.00 | 90.00 | -62293.567 kJ/mol | 1.71% | Download CIF |
| UMA Best | P212121 (19) | 7.562 | 7.641 | 15.210 | 90.00 | 90.00 | 90.00 | -575.783 eV | 0.56% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.182 | 8.762 | 13.887 | 90.00 | 90.00 | 90.00 | -580.308 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.539 | 8.088 | 14.725 | 90.00 | 90.00 | 90.00 | -62292.643 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.830 | 8.487 | 15.090 | 90.00 | 90.00 | 90.00 | -574.891 eV | 2.65% | 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.