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) | 7.573 | 9.004 | 18.913 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.276 | 9.067 | 17.661 | 90.00 | 90.00 | 90.00 | -845.741 eV | 1.87% | Download CIF |
| MACE-OFF | P212121 (19) | 7.426 | 8.868 | 18.417 | 90.00 | 90.00 | 90.00 | -132105.184 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 7.603 | 9.035 | 19.064 | 90.00 | 90.00 | 90.00 | -840.143 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.520 | 8.746 | 18.821 | 90.00 | 90.00 | 90.00 | -845.485 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.406 | 8.728 | 19.134 | 90.00 | 90.00 | 90.00 | -132104.842 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.624 | 8.856 | 19.622 | 90.00 | 90.00 | 90.00 | -839.968 eV | 1.01% | 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.