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) | 5.610 | 18.200 | 21.936 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.610 | 18.206 | 21.960 | 90.00 | 90.00 | 90.00 | -1593.019 eV | 0.03% | Download CIF |
| MACE-OFF | P212121 (19) | 5.367 | 17.840 | 21.574 | 90.00 | 90.00 | 90.00 | -165070.464 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 5.611 | 18.206 | 21.943 | 90.00 | 90.00 | 90.00 | -1589.143 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.465 | 18.248 | 22.331 | 90.00 | 90.00 | 90.00 | -1592.775 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.317 | 17.978 | 21.982 | 90.00 | 90.00 | 90.00 | -165070.330 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.544 | 18.179 | 22.242 | 90.00 | 90.00 | 90.00 | -1589.055 eV | 0.45% | 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.