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) | 5.461 | 16.035 | 20.772 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.360 | 16.143 | 20.269 | 90.00 | 90.00 | 90.00 | -1292.074 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 5.200 | 15.575 | 20.638 | 90.00 | 90.00 | 90.00 | -139773.786 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 5.462 | 16.039 | 20.780 | 90.00 | 90.00 | 90.00 | -1285.487 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.313 | 16.097 | 20.359 | 90.00 | 90.00 | 90.00 | -1292.043 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.171 | 15.459 | 20.809 | 90.00 | 90.00 | 90.00 | -139773.823 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.380 | 15.748 | 21.146 | 90.00 | 90.00 | 90.00 | -1285.423 eV | 0.85% | 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.