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 | P212121 (19) | 5.723 | 14.830 | 23.091 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.495 | 15.062 | 22.853 | 90.00 | 90.00 | 90.00 | -1354.291 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.434 | 14.227 | 22.956 | 90.00 | 90.00 | 90.00 | -129091.592 kJ/mol | 1.62% | Download CIF |
| UMA Best | P212121 (19) | 5.683 | 14.569 | 23.138 | 90.00 | 90.00 | 90.00 | -1349.448 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.410 | 15.109 | 23.106 | 90.00 | 90.00 | 90.00 | -1353.837 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.472 | 14.291 | 23.162 | 90.00 | 90.00 | 90.00 | -129090.554 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.451 | 15.031 | 23.324 | 90.00 | 90.00 | 90.00 | -1349.027 eV | 1.19% | 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.