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) | 12.731 | 15.737 | 9.246 | 90.00 | 104.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.777 | 15.726 | 9.258 | 90.00 | 104.65 | 90.00 | -1243.812 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 12.544 | 15.674 | 9.115 | 90.00 | 104.04 | 90.00 | -134879.631 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 12.733 | 15.732 | 9.245 | 90.00 | 104.05 | 90.00 | -1242.115 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.991 | 15.730 | 9.298 | 90.00 | 108.58 | 90.00 | -1243.843 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.579 | 15.808 | 8.901 | 90.00 | 104.56 | 90.00 | -134879.654 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.882 | 15.746 | 9.211 | 90.00 | 107.43 | 90.00 | -1242.071 eV | 0.59% | 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.