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) | 6.907 | 8.689 | 10.502 | 85.37 | 89.74 | 79.83 | - | - | Download CIF |
| MACE | P-1 (2) | 6.875 | 9.138 | 9.661 | 89.91 | 88.16 | 80.67 | -425.566 eV | 2.92% | Download CIF |
| MACE-OFF | P-1 (2) | 6.833 | 8.730 | 10.315 | 94.85 | 92.65 | 106.02 | -50650.426 kJ/mol | 4.13% | Download CIF |
| UMA Best | P-1 (2) | 6.901 | 8.690 | 10.509 | 85.24 | 89.73 | 79.76 | -422.794 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.921 | 7.831 | 11.985 | 83.40 | 84.63 | 73.09 | -425.318 eV | 5.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.831 | 8.572 | 10.616 | 93.58 | 92.85 | 108.11 | -50650.427 kJ/mol | 4.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.897 | 8.366 | 11.187 | 91.82 | 93.92 | 108.75 | -422.763 eV | 5.39% | 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.