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) | 10.899 | 10.903 | 16.104 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.306 | 10.976 | 14.905 | 90.00 | 90.00 | 90.00 | -1260.599 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 10.803 | 10.974 | 16.282 | 90.00 | 90.00 | 90.00 | -208350.547 kJ/mol | 0.44% | Download CIF |
| UMA Best | P212121 (19) | 10.916 | 10.916 | 16.145 | 90.00 | 90.00 | 90.00 | -1248.727 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.316 | 11.110 | 14.858 | 90.00 | 90.00 | 90.00 | -1260.532 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.514 | 11.434 | 15.609 | 90.00 | 90.00 | 90.00 | -208350.192 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.799 | 11.085 | 16.048 | 90.00 | 90.00 | 90.00 | -1248.464 eV | 0.49% | 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.