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) | 6.812 | 13.673 | 15.909 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.818 | 13.464 | 15.650 | 90.00 | 90.00 | 90.00 | -971.048 eV | 0.54% | Download CIF |
| MACE-OFF | P212121 (19) | 6.756 | 13.386 | 16.061 | 90.00 | 90.00 | 90.00 | -118339.363 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 6.812 | 13.680 | 15.921 | 90.00 | 90.00 | 90.00 | -968.633 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.835 | 13.394 | 15.720 | 90.00 | 90.00 | 90.00 | -971.070 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.900 | 13.049 | 16.413 | 90.00 | 90.00 | 90.00 | -118339.309 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.932 | 13.160 | 16.380 | 90.00 | 90.00 | 90.00 | -968.478 eV | 1.41% | 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.