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) | 9.619 | 10.612 | 11.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.488 | 10.004 | 11.858 | 90.00 | 90.00 | 90.00 | -800.026 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 9.311 | 10.309 | 11.603 | 90.00 | 90.00 | 90.00 | -81464.477 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 9.620 | 10.616 | 11.816 | 90.00 | 90.00 | 90.00 | -799.154 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.999 | 10.127 | 12.402 | 90.00 | 90.00 | 90.00 | -800.002 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.902 | 10.684 | 11.988 | 90.00 | 90.00 | 90.00 | -81464.311 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.158 | 10.897 | 12.131 | 90.00 | 90.00 | 90.00 | -799.036 eV | 1.70% | 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.