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 | Pbcn (60) | 5.742 | 14.996 | 11.384 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 5.499 | 14.727 | 11.571 | 90.00 | 90.00 | 90.00 | -629.873 eV | 1.28% | Download CIF |
| MACE-OFF | Pbcn (60) | 5.621 | 14.943 | 11.100 | 90.00 | 90.00 | 90.00 | -100686.131 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pbcn (60) | 5.742 | 15.013 | 11.385 | 90.00 | 90.00 | 90.00 | -626.058 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbcn (60) | 5.354 | 14.736 | 12.007 | 90.00 | 90.00 | 90.00 | -629.908 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 5.840 | 14.939 | 10.678 | 90.00 | 90.00 | 90.00 | -100686.117 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbcn (60) | 5.851 | 15.073 | 11.134 | 90.00 | 90.00 | 90.00 | -626.035 eV | 0.77% | 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.