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) | 9.446 | 17.367 | 18.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.245 | 16.761 | 17.304 | 90.00 | 90.00 | 90.00 | -1792.513 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 9.217 | 17.074 | 18.041 | 90.00 | 90.00 | 90.00 | -224337.185 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 9.413 | 17.333 | 18.144 | 90.00 | 90.00 | 90.00 | -1786.734 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.307 | 16.021 | 17.604 | 90.00 | 90.00 | 90.00 | -1792.289 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.252 | 16.530 | 18.219 | 90.00 | 90.00 | 90.00 | -224337.115 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.370 | 17.102 | 18.078 | 90.00 | 90.00 | 90.00 | -1786.425 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.