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) | 5.958 | 8.227 | 29.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.069 | 7.725 | 30.065 | 90.00 | 90.00 | 90.00 | -926.036 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 5.817 | 7.830 | 30.023 | 90.00 | 90.00 | 90.00 | -111897.719 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 5.959 | 8.223 | 30.020 | 90.00 | 90.00 | 90.00 | -924.857 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.993 | 7.705 | 30.320 | 90.00 | 90.00 | 90.00 | -925.914 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.862 | 7.693 | 30.752 | 90.00 | 90.00 | 90.00 | -111897.704 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.968 | 7.907 | 30.806 | 90.00 | 90.00 | 90.00 | -924.768 eV | 1.13% | 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.