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) | 9.694 | 14.261 | 7.291 | 90.00 | 92.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.646 | 14.349 | 7.447 | 90.00 | 95.04 | 90.00 | -682.762 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 9.598 | 13.985 | 7.213 | 90.00 | 90.86 | 90.00 | -78705.921 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 9.692 | 14.235 | 7.295 | 90.00 | 92.41 | 90.00 | -680.821 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.968 | 14.301 | 7.927 | 90.00 | 90.98 | 90.00 | -682.881 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.959 | 13.904 | 7.867 | 90.00 | 96.01 | 90.00 | -78706.091 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.095 | 14.138 | 7.914 | 90.00 | 94.04 | 90.00 | -680.712 eV | 2.75% | 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.