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) | 8.871 | 10.076 | 12.103 | 71.87 | 74.17 | 79.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.742 | 9.291 | 11.840 | 77.48 | 74.48 | 84.95 | -622.977 eV | 2.94% | Download CIF |
| MACE-OFF | P-1 (2) | 8.633 | 9.461 | 11.904 | 74.05 | 74.86 | 81.41 | -59459.631 kJ/mol | 2.17% | Download CIF |
| UMA Best | P-1 (2) | 8.827 | 9.967 | 12.094 | 72.63 | 74.23 | 79.84 | -618.463 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.697 | 9.265 | 11.866 | 77.17 | 74.67 | 85.80 | -622.977 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.575 | 9.648 | 12.186 | 72.36 | 75.01 | 82.88 | -59459.580 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.673 | 9.863 | 12.280 | 72.61 | 74.41 | 82.22 | -618.370 eV | 1.29% | 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.