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) | 3.607 | 9.299 | 14.057 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.234 | 9.833 | 14.179 | 90.00 | 90.00 | 90.00 | -322.152 eV | 2.82% | Download CIF |
| MACE-OFF | P212121 (19) | 3.406 | 9.300 | 14.255 | 90.00 | 90.00 | 90.00 | -54684.692 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 3.637 | 9.366 | 14.166 | 90.00 | 90.00 | 90.00 | -321.116 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.235 | 9.837 | 14.056 | 90.00 | 90.00 | 90.00 | -322.145 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.541 | 9.250 | 14.134 | 90.00 | 90.00 | 90.00 | -54684.650 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.715 | 9.385 | 13.911 | 90.00 | 90.00 | 90.00 | -321.025 eV | 0.83% | 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.