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) | 11.114 | 12.409 | 25.905 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.670 | 12.033 | 24.765 | 90.00 | 90.00 | 90.00 | -2379.943 eV | 1.90% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.031 | 12.330 | 25.921 | 90.00 | 90.00 | 90.00 | -265390.827 kJ/mol | 0.24% | Download CIF |
| UMA Best | Pna21 (33) | 11.117 | 12.412 | 25.915 | 90.00 | 90.00 | 90.00 | -2370.748 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.836 | 11.815 | 25.083 | 90.00 | 90.00 | 90.00 | -2379.734 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.837 | 12.019 | 25.724 | 90.00 | 90.00 | 90.00 | -265391.288 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.258 | 12.342 | 25.822 | 90.00 | 90.00 | 90.00 | -2370.203 eV | 0.36% | 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.