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 | P21 (4) | 11.143 | 13.000 | 28.073 | 90.00 | 90.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.041 | 12.981 | 27.855 | 90.00 | 90.34 | 90.00 | -2751.184 eV | 0.31% | Download CIF |
| MACE-OFF | P21 (4) | 11.000 | 12.956 | 27.839 | 90.00 | 90.37 | 90.00 | -263913.533 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21 (4) | 11.144 | 13.003 | 28.076 | 90.00 | 90.43 | 90.00 | -2743.235 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.094 | 13.098 | 27.574 | 90.00 | 90.42 | 90.00 | -2750.705 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.003 | 13.108 | 27.475 | 90.00 | 90.37 | 90.00 | -263913.315 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21 (4) | 11.255 | 13.186 | 27.708 | 90.00 | 90.32 | 90.00 | -2742.617 eV | 0.63% | 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.