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) | 7.450 | 15.221 | 19.669 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.263 | 15.076 | 19.539 | 90.00 | 90.00 | 90.00 | -1496.126 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 7.284 | 14.684 | 19.564 | 90.00 | 90.00 | 90.00 | -142234.737 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 7.451 | 15.224 | 19.675 | 90.00 | 90.00 | 90.00 | -1490.088 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.359 | 14.791 | 19.424 | 90.00 | 90.00 | 90.00 | -1495.992 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.376 | 14.232 | 19.753 | 90.00 | 90.00 | 90.00 | -142234.731 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.472 | 15.128 | 19.440 | 90.00 | 90.00 | 90.00 | -1490.039 eV | 0.35% | 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.