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) | 24.992 | 6.332 | 32.709 | 90.00 | 95.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.703 | 6.198 | 32.422 | 90.00 | 97.65 | 90.00 | -3487.779 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 24.815 | 6.279 | 32.485 | 90.00 | 96.37 | 90.00 | -289678.688 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 25.033 | 6.340 | 32.710 | 90.00 | 95.91 | 90.00 | -3474.330 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.909 | 6.109 | 32.603 | 90.00 | 97.09 | 90.00 | -3487.779 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.705 | 6.169 | 32.468 | 90.00 | 96.98 | 90.00 | -289679.072 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.015 | 6.317 | 32.605 | 90.00 | 95.49 | 90.00 | -3474.464 eV | 0.14% | 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.