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 | Pna21 (33) | 10.974 | 9.785 | 11.710 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.750 | 9.459 | 11.828 | 90.00 | 90.00 | 90.00 | -843.942 eV | 1.06% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.798 | 9.638 | 11.619 | 90.00 | 90.00 | 90.00 | -99566.480 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pna21 (33) | 11.004 | 9.817 | 11.759 | 90.00 | 90.00 | 90.00 | -840.902 eV | 0.17% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.710 | 9.525 | 11.841 | 90.00 | 90.00 | 90.00 | -843.949 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.801 | 9.627 | 11.625 | 90.00 | 90.00 | 90.00 | -99566.479 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.014 | 9.817 | 11.773 | 90.00 | 90.00 | 90.00 | -840.892 eV | 0.20% | 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.