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) | 11.488 | 11.979 | 20.825 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.177 | 11.800 | 21.216 | 90.00 | 90.00 | 90.00 | -2045.389 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 11.278 | 11.807 | 20.582 | 90.00 | 90.00 | 90.00 | -261414.090 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 11.513 | 12.010 | 20.904 | 90.00 | 90.00 | 90.00 | -2031.756 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.143 | 11.820 | 21.223 | 90.00 | 90.00 | 90.00 | -2045.393 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.137 | 11.783 | 20.723 | 90.00 | 90.00 | 90.00 | -261414.120 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.427 | 12.102 | 21.103 | 90.00 | 90.00 | 90.00 | -2031.623 eV | 0.48% | 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.