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) | 7.425 | 9.339 | 16.742 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.372 | 9.207 | 16.490 | 90.00 | 90.00 | 90.00 | -776.566 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 7.414 | 8.889 | 16.438 | 90.00 | 90.00 | 90.00 | -97607.251 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 7.428 | 9.341 | 16.752 | 90.00 | 90.00 | 90.00 | -772.329 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.821 | 10.311 | 17.505 | 90.00 | 90.00 | 90.00 | -777.802 eV | 6.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.177 | 10.672 | 16.354 | 90.00 | 90.00 | 90.00 | -97606.495 kJ/mol | 5.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.293 | 10.871 | 16.756 | 90.00 | 90.00 | 90.00 | -771.910 eV | 5.29% | 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.