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) | 25.895 | 3.878 | 8.618 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.008 | 3.873 | 8.767 | 90.00 | 90.00 | 90.00 | -592.926 eV | 0.88% | Download CIF |
| MACE-OFF | Pna21 (33) | 25.533 | 3.750 | 8.512 | 90.00 | 90.00 | 90.00 | -84319.140 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pna21 (33) | 25.906 | 3.879 | 8.624 | 90.00 | 90.00 | 90.00 | -589.806 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.740 | 3.876 | 8.865 | 90.00 | 90.00 | 90.00 | -592.926 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 25.756 | 3.731 | 8.528 | 90.00 | 90.00 | 90.00 | -84319.086 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pna21 (33) | 25.764 | 3.851 | 8.611 | 90.00 | 90.00 | 90.00 | -589.727 eV | 0.22% | 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.