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) | 7.845 | 9.450 | 15.549 | 90.00 | 108.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.451 | 9.779 | 15.850 | 90.00 | 112.15 | 90.00 | -740.445 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.330 | 9.445 | 15.287 | 90.00 | 110.64 | 90.00 | -123075.022 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.980 | 9.591 | 15.852 | 90.00 | 108.69 | 90.00 | -738.140 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.458 | 9.814 | 15.773 | 90.00 | 112.60 | 90.00 | -740.451 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.136 | 9.558 | 15.441 | 90.00 | 112.88 | 90.00 | -123075.010 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.824 | 9.407 | 16.560 | 90.00 | 108.45 | 90.00 | -738.050 eV | 1.21% | 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.