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) | 5.058 | 9.646 | 10.769 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.087 | 9.775 | 10.795 | 90.00 | 90.00 | 90.00 | -335.098 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 5.162 | 9.487 | 9.502 | 90.00 | 90.00 | 90.00 | -66919.642 kJ/mol | 2.58% | Download CIF |
| UMA | P212121 (19) | 5.122 | 9.704 | 10.875 | 90.00 | 90.00 | 90.00 | -334.611 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.440 | 8.902 | 9.184 | 90.00 | 90.00 | 90.00 | -335.049 eV | 8.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.291 | 9.411 | 9.486 | 90.00 | 90.00 | 90.00 | -66919.642 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.046 | 7.841 | 13.981 | 90.00 | 90.00 | 90.00 | -333.854 eV | 8.13% | 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.