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) | 7.732 | 12.886 | 15.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.738 | 13.178 | 15.524 | 90.00 | 90.00 | 90.00 | -973.613 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.275 | 12.214 | 14.982 | 90.00 | 90.00 | 90.00 | -179664.129 kJ/mol | 2.26% | Download CIF |
| UMA | P212121 (19) | 7.951 | 13.096 | 15.624 | 90.00 | 90.00 | 90.00 | -972.722 eV | 1.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.702 | 13.401 | 15.364 | 90.00 | 90.00 | 90.00 | -973.592 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.257 | 12.198 | 15.022 | 90.00 | 90.00 | 90.00 | -179664.142 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.942 | 13.262 | 15.430 | 90.00 | 90.00 | 90.00 | -972.652 eV | 1.01% | 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.