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) | 8.413 | 15.283 | 23.222 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.181 | 15.293 | 22.976 | 90.00 | 90.00 | 90.00 | -1906.898 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 8.019 | 15.136 | 23.144 | 90.00 | 90.00 | 90.00 | -224639.521 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 8.412 | 15.283 | 23.223 | 90.00 | 90.00 | 90.00 | -1900.426 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.186 | 15.296 | 22.988 | 90.00 | 90.00 | 90.00 | -1906.849 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.013 | 15.038 | 22.735 | 90.00 | 90.00 | 90.00 | -224639.485 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.344 | 15.225 | 23.090 | 90.00 | 90.00 | 90.00 | -1900.316 eV | 0.29% | 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.