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) | 7.321 | 16.290 | 11.940 | 90.00 | 116.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.782 | 15.987 | 12.033 | 90.00 | 122.23 | 90.00 | -848.152 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.339 | 15.883 | 11.956 | 90.00 | 120.87 | 90.00 | -97669.141 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.362 | 16.394 | 11.972 | 90.00 | 116.65 | 90.00 | -847.416 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.554 | 14.963 | 12.107 | 90.00 | 125.36 | 90.00 | -848.098 eV | 5.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.707 | 15.456 | 12.033 | 90.00 | 120.85 | 90.00 | -97669.147 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.638 | 15.020 | 12.186 | 90.00 | 123.37 | 90.00 | -847.152 eV | 5.30% | 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.