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) | 7.124 | 11.333 | 17.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.827 | 11.762 | 16.610 | 90.00 | 90.00 | 90.00 | -928.507 eV | 2.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.016 | 10.998 | 16.896 | 90.00 | 90.00 | 90.00 | -103407.985 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 7.117 | 11.287 | 17.255 | 90.00 | 90.00 | 90.00 | -923.968 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.839 | 11.795 | 16.530 | 90.00 | 90.00 | 90.00 | -928.500 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.002 | 11.045 | 16.733 | 90.00 | 90.00 | 90.00 | -103407.987 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.119 | 11.277 | 16.907 | 90.00 | 90.00 | 90.00 | -923.902 eV | 0.50% | 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.