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) | 5.749 | 15.043 | 11.415 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 5.508 | 14.724 | 11.552 | 90.00 | 90.00 | 90.00 | -629.870 eV | 1.25% | Download CIF |
| MACE-OFF | Pbcn (60) | 5.661 | 14.970 | 10.906 | 90.00 | 90.00 | 90.00 | -100686.141 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbcn (60) | 5.735 | 15.040 | 11.396 | 90.00 | 90.00 | 90.00 | -626.068 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbcn (60) | 5.355 | 14.736 | 12.003 | 90.00 | 90.00 | 90.00 | -629.907 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 5.840 | 14.939 | 10.678 | 90.00 | 90.00 | 90.00 | -100686.117 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbcn (60) | 5.851 | 15.073 | 11.134 | 90.00 | 90.00 | 90.00 | -626.035 eV | 0.74% | 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.