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) | 8.703 | 14.885 | 24.847 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.694 | 14.628 | 24.626 | 90.00 | 90.00 | 90.00 | -2259.413 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 8.559 | 14.527 | 24.382 | 90.00 | 90.00 | 90.00 | -223600.180 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 8.691 | 14.796 | 24.817 | 90.00 | 90.00 | 90.00 | -2251.664 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.545 | 14.535 | 24.567 | 90.00 | 90.00 | 90.00 | -2259.704 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.424 | 14.592 | 24.551 | 90.00 | 90.00 | 90.00 | -223600.179 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.626 | 14.833 | 24.729 | 90.00 | 90.00 | 90.00 | -2251.492 eV | 0.28% | 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.