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) | 7.997 | 12.875 | 7.438 | 90.00 | 107.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.114 | 12.761 | 7.321 | 90.00 | 109.07 | 90.00 | -485.455 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.316 | 12.992 | 7.003 | 90.00 | 108.71 | 90.00 | -75880.259 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 8.015 | 12.884 | 7.448 | 90.00 | 107.81 | 90.00 | -483.185 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.335 | 12.550 | 7.326 | 90.00 | 108.11 | 90.00 | -485.276 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.900 | 12.870 | 6.698 | 90.00 | 110.34 | 90.00 | -75880.179 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.440 | 12.580 | 7.288 | 90.00 | 108.60 | 90.00 | -482.966 eV | 1.72% | 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.