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 (4) | 16.088 | 8.777 | 16.756 | 90.00 | 102.50 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.550 | 8.749 | 16.830 | 90.00 | 103.23 | 90.00 | -1470.784 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 15.892 | 8.563 | 16.605 | 90.00 | 101.86 | 90.00 | -161393.213 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 16.079 | 8.760 | 16.809 | 90.00 | 102.17 | 90.00 | -1465.024 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 15.437 | 8.884 | 16.770 | 90.00 | 103.79 | 90.00 | -1470.826 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.625 | 8.485 | 16.423 | 90.00 | 101.36 | 90.00 | -161393.374 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 15.888 | 8.738 | 16.633 | 90.00 | 102.39 | 90.00 | -1464.937 eV | 0.41% | 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.