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 | P42/n (86) | 17.502 | 17.502 | 7.719 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 17.448 | 17.448 | 7.718 | 90.00 | 90.00 | 90.00 | -1557.590 eV | 0.10% | Download CIF |
| MACE-OFF | P42/n (86) | 17.391 | 17.391 | 7.409 | 90.00 | 90.00 | 90.00 | -177896.782 kJ/mol | 0.88% | Download CIF |
| UMA Best | P42/n (86) | 17.497 | 17.497 | 7.716 | 90.00 | 90.00 | 90.00 | -1553.293 eV | 0.01% | Download CIF |
| GAFF+MACE | P42/n (86) | 17.584 | 17.584 | 7.583 | 90.00 | 90.00 | 90.00 | -1557.627 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 17.673 | 17.673 | 7.065 | 90.00 | 90.00 | 90.00 | -177896.647 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P42/n (86) | 17.658 | 17.658 | 7.307 | 90.00 | 90.00 | 90.00 | -1553.155 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.