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) | 7.879 | 9.930 | 25.780 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.758 | 9.878 | 24.421 | 90.00 | 90.00 | 90.00 | -1345.008 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 7.785 | 9.815 | 25.080 | 90.00 | 90.00 | 90.00 | -141756.121 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 7.881 | 9.932 | 25.785 | 90.00 | 90.00 | 90.00 | -1339.597 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.855 | 9.899 | 24.118 | 90.00 | 90.00 | 90.00 | -1345.080 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.815 | 9.858 | 24.812 | 90.00 | 90.00 | 90.00 | -141756.108 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.956 | 9.945 | 25.256 | 90.00 | 90.00 | 90.00 | -1339.437 eV | 0.53% | 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.