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) | 7.511 | 6.163 | 14.790 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.479 | 15.625 | 90.00 | 90.00 | 90.00 | -426.014 eV | 2.67% | Download CIF |
| MACE-OFF | Pnma (62) | 7.368 | 5.883 | 14.649 | 90.00 | 90.00 | 90.00 | -64429.448 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pnma (62) | 7.401 | 6.095 | 14.664 | 90.00 | 90.00 | 90.00 | -423.012 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.618 | 7.573 | 14.855 | 90.00 | 106.90 | 90.00 | -425.437 eV | 7.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.952 | 7.882 | 14.492 | 90.00 | 108.28 | 90.00 | -64429.386 kJ/mol | 10.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.171 | 7.461 | 15.219 | 90.00 | 110.16 | 90.00 | -422.979 eV | 8.83% | 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.