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 | P21/c (14) | 17.353 | 5.945 | 12.761 | 90.00 | 110.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.053 | 5.972 | 12.492 | 90.00 | 111.21 | 90.00 | -823.772 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 17.151 | 6.007 | 12.335 | 90.00 | 110.35 | 90.00 | -114878.688 kJ/mol | 0.97% | Download CIF |
| UMA | P21/c (14) | 17.450 | 6.001 | 12.888 | 90.00 | 111.59 | 90.00 | -822.904 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.074 | 5.957 | 12.487 | 90.00 | 111.18 | 90.00 | -823.769 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.188 | 5.938 | 12.350 | 90.00 | 110.16 | 90.00 | -114878.683 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 17.697 | 5.915 | 12.772 | 90.00 | 110.65 | 90.00 | -822.830 eV | 0.45% | 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.