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 | P212121 (19) | 5.724 | 7.364 | 67.758 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.826 | 7.183 | 66.559 | 90.00 | 90.00 | 90.00 | -2044.491 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.558 | 7.072 | 67.456 | 90.00 | 90.00 | 90.00 | -168024.146 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 5.730 | 7.368 | 67.832 | 90.00 | 90.00 | 90.00 | -2040.433 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.721 | 7.201 | 67.188 | 90.00 | 90.00 | 90.00 | -2044.206 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.597 | 7.059 | 67.531 | 90.00 | 90.00 | 90.00 | -168024.083 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.755 | 7.395 | 67.318 | 90.00 | 90.00 | 90.00 | -2040.370 eV | 0.27% | 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.