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) | 6.133 | 11.001 | 24.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.979 | 10.906 | 24.775 | 90.00 | 90.00 | 90.00 | -1076.278 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 5.955 | 10.915 | 24.354 | 90.00 | 90.00 | 90.00 | -111705.852 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 6.165 | 11.077 | 24.914 | 90.00 | 90.00 | 90.00 | -1073.104 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.075 | 10.876 | 24.265 | 90.00 | 90.00 | 90.00 | -1076.292 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.983 | 10.922 | 24.186 | 90.00 | 90.00 | 90.00 | -111705.615 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.240 | 11.102 | 24.402 | 90.00 | 90.00 | 90.00 | -1072.842 eV | 0.61% | 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.