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) | 7.635 | 11.356 | 22.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.325 | 11.131 | 22.192 | 90.00 | 90.00 | 90.00 | -1305.890 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 7.341 | 11.305 | 22.273 | 90.00 | 90.00 | 90.00 | -151448.778 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.557 | 11.345 | 22.599 | 90.00 | 90.00 | 90.00 | -1300.832 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.719 | 11.004 | 21.735 | 90.00 | 90.00 | 90.00 | -1305.642 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.571 | 11.192 | 21.658 | 90.00 | 90.00 | 90.00 | -151448.892 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.765 | 11.155 | 22.102 | 90.00 | 90.00 | 90.00 | -1300.813 eV | 0.97% | 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.