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) | 8.973 | 13.520 | 21.251 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.009 | 12.366 | 21.158 | 90.00 | 90.00 | 90.00 | -1722.364 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 8.798 | 13.201 | 20.692 | 90.00 | 90.00 | 90.00 | -185567.042 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 8.910 | 13.309 | 21.222 | 90.00 | 90.00 | 90.00 | -1713.664 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.994 | 12.358 | 21.195 | 90.00 | 90.00 | 90.00 | -1722.366 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.563 | 13.290 | 20.896 | 90.00 | 90.00 | 90.00 | -185567.043 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.697 | 13.244 | 21.325 | 90.00 | 90.00 | 90.00 | -1713.726 eV | 0.91% | 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.