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) | 5.004 | 9.808 | 27.580 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.944 | 9.714 | 26.971 | 90.00 | 90.00 | 90.00 | -801.926 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 4.978 | 9.348 | 27.266 | 90.00 | 90.00 | 90.00 | -145943.300 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 5.000 | 9.816 | 27.543 | 90.00 | 90.00 | 90.00 | -797.165 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.998 | 9.555 | 26.789 | 90.00 | 90.00 | 90.00 | -801.610 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.986 | 9.336 | 27.156 | 90.00 | 90.00 | 90.00 | -145943.253 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.041 | 9.679 | 27.259 | 90.00 | 90.00 | 90.00 | -797.017 eV | 0.54% | 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.