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) | 5.806 | 15.799 | 21.809 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.842 | 15.459 | 22.017 | 90.00 | 90.00 | 90.00 | -1400.065 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 5.734 | 15.780 | 21.107 | 90.00 | 90.00 | 90.00 | -162021.127 kJ/mol | 0.76% | Download CIF |
| UMA | P212121 (19) | 5.811 | 15.815 | 21.825 | 90.00 | 90.00 | 90.00 | -1394.125 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.812 | 15.368 | 22.103 | 90.00 | 90.00 | 90.00 | -1400.059 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.729 | 15.688 | 21.336 | 90.00 | 90.00 | 90.00 | -162020.877 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.806 | 15.797 | 21.811 | 90.00 | 90.00 | 90.00 | -1393.933 eV | 0.01% | 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.