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) | 6.980 | 14.790 | 18.475 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.800 | 14.064 | 18.538 | 90.00 | 90.00 | 90.00 | -1253.714 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 6.811 | 14.540 | 18.102 | 90.00 | 90.00 | 90.00 | -129282.701 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 6.975 | 14.781 | 18.460 | 90.00 | 90.00 | 90.00 | -1247.618 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.884 | 13.967 | 18.521 | 90.00 | 90.00 | 90.00 | -1253.676 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.713 | 14.189 | 17.955 | 90.00 | 90.00 | 90.00 | -129282.867 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.858 | 14.513 | 18.330 | 90.00 | 90.00 | 90.00 | -1247.546 eV | 0.74% | 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.