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) | 5.387 | 11.053 | 16.783 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.074 | 10.327 | 16.059 | 90.00 | 90.00 | 90.00 | -619.664 eV | 2.78% | Download CIF |
| MACE-OFF | P212121 (19) | 5.202 | 10.685 | 16.610 | 90.00 | 90.00 | 90.00 | -94796.669 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 5.389 | 11.055 | 16.795 | 90.00 | 90.00 | 90.00 | -615.484 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.661 | 12.695 | 15.863 | 90.00 | 90.00 | 90.00 | -618.675 eV | 5.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.949 | 10.757 | 16.962 | 90.00 | 90.00 | 90.00 | -94796.678 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.572 | 12.884 | 17.086 | 90.00 | 90.00 | 90.00 | -614.976 eV | 5.58% | 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.