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) | 5.293 | 9.842 | 11.112 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.247 | 9.762 | 10.953 | 90.00 | 90.00 | 90.00 | -401.420 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.147 | 9.146 | 11.164 | 90.00 | 90.00 | 90.00 | -51757.336 kJ/mol | 1.72% | Download CIF |
| UMA Best | P212121 (19) | 5.272 | 9.786 | 11.006 | 90.00 | 90.00 | 90.00 | -399.363 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.272 | 9.213 | 10.898 | 90.00 | 90.00 | 90.00 | -401.236 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.204 | 9.014 | 11.208 | 90.00 | 90.00 | 90.00 | -51757.332 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.416 | 9.444 | 11.030 | 90.00 | 90.00 | 90.00 | -399.268 eV | 1.18% | 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.