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 | Pnma (62) | 7.455 | 6.045 | 14.751 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.473 | 15.626 | 90.00 | 90.00 | 90.00 | -426.013 eV | 2.93% | Download CIF |
| MACE-OFF | Pnma (62) | 7.336 | 5.899 | 14.645 | 90.00 | 90.00 | 90.00 | -64429.428 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pnma (62) | 7.397 | 6.070 | 14.709 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.617 | 7.573 | 14.860 | 90.00 | 106.91 | 90.00 | -425.438 eV | 7.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.950 | 7.883 | 14.499 | 90.00 | 108.32 | 90.00 | -64429.391 kJ/mol | 10.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.176 | 7.468 | 15.188 | 90.00 | 110.02 | 90.00 | -422.976 eV | 9.13% | 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.