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) | 7.969 | 12.996 | 14.207 | 90.00 | 110.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.758 | 13.228 | 14.267 | 90.00 | 111.06 | 90.00 | -925.844 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.766 | 13.004 | 13.958 | 90.00 | 111.11 | 90.00 | -163873.536 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 8.009 | 13.164 | 14.337 | 90.00 | 110.88 | 90.00 | -921.978 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 7.882 | 13.793 | 12.980 | 90.00 | 105.45 | 90.00 | -926.055 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.733 | 12.715 | 13.401 | 90.00 | 103.84 | 90.00 | -163873.399 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P21 (4) | 7.970 | 13.422 | 13.652 | 90.00 | 105.85 | 90.00 | -921.627 eV | 1.67% | 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.