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) | 6.868 | 14.163 | 14.823 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.131 | 14.234 | 14.496 | 90.00 | 90.00 | 90.00 | -939.298 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.666 | 14.460 | 14.697 | 90.00 | 90.00 | 90.00 | -128136.356 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.890 | 14.212 | 14.884 | 90.00 | 90.00 | 90.00 | -934.876 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.179 | 14.203 | 14.432 | 90.00 | 90.00 | 90.00 | -939.318 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.944 | 14.192 | 14.389 | 90.00 | 90.00 | 90.00 | -128135.979 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.159 | 14.066 | 14.634 | 90.00 | 90.00 | 90.00 | -934.488 eV | 1.03% | 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.