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) | 5.106 | 7.702 | 17.133 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.007 | 7.677 | 16.902 | 90.00 | 90.00 | 90.00 | -502.436 eV | 0.60% | Download CIF |
| MACE-OFF | P212121 (19) | 4.954 | 7.577 | 16.884 | 90.00 | 90.00 | 90.00 | -76460.100 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 5.115 | 7.848 | 17.166 | 90.00 | 90.00 | 90.00 | -501.903 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.980 | 7.699 | 16.845 | 90.00 | 90.00 | 90.00 | -502.436 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.948 | 7.579 | 16.891 | 90.00 | 90.00 | 90.00 | -76460.101 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.097 | 7.892 | 17.130 | 90.00 | 90.00 | 90.00 | -501.907 eV | 0.44% | 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.