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) | 5.562 | 11.744 | 13.246 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.758 | 11.851 | 12.502 | 90.00 | 90.00 | 90.00 | -557.129 eV | 1.68% | Download CIF |
| MACE-OFF | P212121 (19) | 5.760 | 11.997 | 12.527 | 90.00 | 90.00 | 90.00 | -86508.466 kJ/mol | 1.86% | Download CIF |
| UMA Best | P212121 (19) | 5.616 | 11.812 | 13.355 | 90.00 | 90.00 | 90.00 | -555.418 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.719 | 11.581 | 13.076 | 90.00 | 90.00 | 90.00 | -556.557 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.655 | 11.870 | 12.794 | 90.00 | 90.00 | 90.00 | -86508.209 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.775 | 11.997 | 13.151 | 90.00 | 90.00 | 90.00 | -555.166 eV | 1.12% | 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.