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) | 7.682 | 12.569 | 13.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.620 | 12.566 | 13.499 | 90.00 | 90.00 | 90.00 | -894.124 eV | 0.38% | Download CIF |
| MACE-OFF | P212121 (19) | 7.389 | 12.342 | 13.629 | 90.00 | 90.00 | 90.00 | -99680.019 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 7.654 | 12.512 | 13.707 | 90.00 | 90.00 | 90.00 | -890.342 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.235 | 12.818 | 13.818 | 90.00 | 90.00 | 90.00 | -894.065 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.315 | 12.345 | 13.650 | 90.00 | 90.00 | 90.00 | -99680.025 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.487 | 12.388 | 14.000 | 90.00 | 90.00 | 90.00 | -890.129 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.