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) | 7.296 | 13.659 | 25.913 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.006 | 13.817 | 25.611 | 90.00 | 90.00 | 90.00 | -1691.964 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 7.180 | 13.290 | 25.726 | 90.00 | 90.00 | 90.00 | -209491.095 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 7.298 | 13.665 | 25.933 | 90.00 | 90.00 | 90.00 | -1683.905 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.013 | 13.820 | 25.522 | 90.00 | 90.00 | 90.00 | -1691.912 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.219 | 13.213 | 25.667 | 90.00 | 90.00 | 90.00 | -209491.034 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.394 | 13.643 | 25.750 | 90.00 | 90.00 | 90.00 | -1683.553 eV | 0.35% | 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.