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) | 4.772 | 12.980 | 27.034 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.183 | 12.992 | 28.162 | 90.00 | 90.00 | 90.00 | -1119.519 eV | 2.77% | Download CIF |
| MACE-OFF | P212121 (19) | 4.591 | 12.915 | 26.806 | 90.00 | 90.00 | 90.00 | -108636.759 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 4.768 | 12.985 | 27.035 | 90.00 | 90.00 | 90.00 | -1114.752 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.203 | 12.736 | 28.618 | 90.00 | 90.00 | 90.00 | -1119.463 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.502 | 12.499 | 28.055 | 90.00 | 90.00 | 90.00 | -108636.653 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.683 | 12.478 | 28.507 | 90.00 | 90.00 | 90.00 | -1113.987 eV | 1.86% | 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.