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) | 9.156 | 11.454 | 9.902 | 90.00 | 111.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.075 | 11.320 | 9.670 | 90.00 | 110.33 | 90.00 | -619.704 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.928 | 11.102 | 9.877 | 90.00 | 111.00 | 90.00 | -84450.662 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.165 | 11.409 | 9.848 | 90.00 | 111.02 | 90.00 | -620.169 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.343 | 10.451 | 9.701 | 90.00 | 106.89 | 90.00 | -619.701 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.108 | 10.666 | 9.895 | 90.00 | 108.53 | 90.00 | -84450.611 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.271 | 10.860 | 9.822 | 90.00 | 109.03 | 90.00 | -620.155 eV | 1.40% | 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.