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) | 12.872 | 7.950 | 7.470 | 90.00 | 99.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.395 | 7.858 | 7.633 | 90.00 | 100.89 | 90.00 | -478.786 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.867 | 7.952 | 7.471 | 90.00 | 99.74 | 90.00 | -76296.227 kJ/mol | 0.02% | Download CIF |
| UMA Best | P21/c (14) | 12.870 | 7.948 | 7.470 | 90.00 | 99.70 | 90.00 | -478.089 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.661 | 7.909 | 7.758 | 90.00 | 104.93 | 90.00 | -478.578 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.374 | 7.892 | 7.370 | 90.00 | 105.03 | 90.00 | -76295.494 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.534 | 7.930 | 7.520 | 90.00 | 103.92 | 90.00 | -477.451 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.