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) | 9.382 | 12.531 | 49.242 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.370 | 12.427 | 47.597 | 90.00 | 90.00 | 90.00 | -3825.406 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 9.080 | 12.155 | 48.716 | 90.00 | 90.00 | 90.00 | -399843.682 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 9.299 | 12.449 | 49.048 | 90.00 | 90.00 | 90.00 | -3809.907 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.213 | 12.561 | 47.949 | 90.00 | 90.00 | 90.00 | -3825.384 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.982 | 12.231 | 48.952 | 90.00 | 90.00 | 90.00 | -399843.713 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.187 | 12.469 | 49.847 | 90.00 | 90.00 | 90.00 | -3809.447 eV | 0.63% | 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.