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) | 5.853 | 9.591 | 10.392 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.477 | 9.406 | 9.655 | 90.00 | 90.00 | 90.00 | -356.589 eV | 3.28% | Download CIF |
| MACE-OFF | P212121 (19) | 5.829 | 9.595 | 9.942 | 90.00 | 90.00 | 90.00 | -69188.027 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 5.951 | 9.673 | 10.545 | 90.00 | 90.00 | 90.00 | -354.755 eV | 0.67% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.595 | 8.684 | 10.298 | 90.00 | 90.00 | 90.00 | -357.021 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.886 | 9.704 | 9.758 | 90.00 | 90.00 | 90.00 | -69188.027 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.905 | 10.106 | 10.223 | 90.00 | 90.00 | 90.00 | -354.610 eV | 1.31% | 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.