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) | 7.410 | 11.044 | 34.106 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.135 | 10.611 | 32.745 | 90.00 | 90.00 | 90.00 | -1803.058 eV | 1.94% | Download CIF |
| MACE-OFF | P212121 (19) | 7.128 | 10.851 | 33.034 | 90.00 | 90.00 | 90.00 | -215817.984 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 7.347 | 11.028 | 33.863 | 90.00 | 90.00 | 90.00 | -1793.678 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.159 | 10.627 | 31.936 | 90.00 | 90.00 | 90.00 | -1803.211 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.063 | 10.862 | 32.843 | 90.00 | 90.00 | 90.00 | -215817.409 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.212 | 11.067 | 33.573 | 90.00 | 90.00 | 90.00 | -1792.754 eV | 0.74% | 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.