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 | P21/c (14) | 15.499 | 8.370 | 13.391 | 90.00 | 107.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.395 | 8.502 | 13.842 | 90.00 | 110.64 | 90.00 | -1101.354 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 15.345 | 8.333 | 13.158 | 90.00 | 108.46 | 90.00 | -148487.761 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 15.505 | 8.372 | 13.396 | 90.00 | 107.92 | 90.00 | -1095.625 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.387 | 8.511 | 13.847 | 90.00 | 110.70 | 90.00 | -1101.356 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.440 | 8.433 | 12.957 | 90.00 | 108.84 | 90.00 | -148487.739 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.592 | 8.518 | 13.225 | 90.00 | 108.90 | 90.00 | -1095.610 eV | 0.69% | 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.