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) | 12.077 | 5.969 | 19.377 | 90.00 | 125.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.783 | 5.760 | 19.164 | 90.00 | 125.02 | 90.00 | -840.496 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 11.825 | 5.841 | 19.116 | 90.00 | 124.56 | 90.00 | -87483.524 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 12.082 | 5.972 | 19.388 | 90.00 | 125.05 | 90.00 | -837.231 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.801 | 5.730 | 19.194 | 90.00 | 125.63 | 90.00 | -840.467 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.756 | 5.821 | 19.130 | 90.00 | 124.54 | 90.00 | -87483.527 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.187 | 5.976 | 19.566 | 90.00 | 126.29 | 90.00 | -837.177 eV | 0.45% | 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.