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 | P-1 (2) | 4.854 | 10.488 | 10.851 | 101.49 | 97.84 | 95.25 | - | - | Download CIF |
| MACE | P-1 (2) | 4.790 | 10.594 | 10.917 | 101.31 | 99.64 | 97.42 | -340.654 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 4.741 | 10.128 | 10.882 | 101.54 | 99.41 | 94.63 | -48394.824 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 4.855 | 10.495 | 10.872 | 101.55 | 97.85 | 95.19 | -339.281 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.073 | 9.063 | 11.296 | 88.47 | 78.50 | 76.34 | -340.996 eV | 8.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.778 | 9.985 | 10.926 | 101.69 | 100.55 | 94.81 | -48394.756 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.838 | 10.211 | 11.002 | 100.79 | 99.61 | 95.21 | -339.267 eV | 0.96% | 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.