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) | 10.193 | 12.834 | 13.813 | 90.00 | 130.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.914 | 11.727 | 11.999 | 90.00 | 121.47 | 90.00 | -925.235 eV | 5.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.273 | 12.543 | 13.716 | 90.00 | 131.61 | 90.00 | -119956.831 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 10.205 | 12.843 | 13.827 | 90.00 | 130.47 | 90.00 | -921.113 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.056 | 12.237 | 10.329 | 90.00 | 112.47 | 90.00 | -925.065 eV | 8.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.627 | 11.909 | 12.082 | 90.00 | 120.85 | 90.00 | -119956.884 kJ/mol | 4.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.723 | 12.610 | 11.877 | 90.00 | 119.85 | 90.00 | -920.993 eV | 4.47% | 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.