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) | 6.704 | 12.056 | 15.664 | 90.00 | 94.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.618 | 12.082 | 15.096 | 90.00 | 96.60 | 90.00 | -865.842 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.675 | 11.781 | 15.488 | 90.00 | 95.96 | 90.00 | -135962.415 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 6.626 | 12.340 | 15.738 | 90.00 | 95.17 | 90.00 | -859.814 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.550 | 12.424 | 14.918 | 90.00 | 98.23 | 90.00 | -865.837 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.250 | 12.742 | 15.424 | 90.00 | 101.94 | 90.00 | -135962.372 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.255 | 13.271 | 15.651 | 90.00 | 100.02 | 90.00 | -859.839 eV | 3.35% | 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.