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 | P21/c (14) | 8.727 | 16.692 | 11.086 | 90.00 | 105.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.604 | 16.931 | 10.576 | 90.00 | 105.63 | 90.00 | -1073.837 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 8.565 | 16.104 | 10.746 | 90.00 | 106.40 | 90.00 | -108353.646 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.731 | 16.575 | 11.035 | 90.00 | 106.19 | 90.00 | -1068.957 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.593 | 16.420 | 10.868 | 90.00 | 104.03 | 90.00 | -1073.588 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.524 | 15.995 | 10.858 | 90.00 | 106.45 | 90.00 | -108353.644 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.684 | 16.323 | 11.150 | 90.00 | 106.09 | 90.00 | -1068.961 eV | 0.57% | 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.