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 | P-1 (2) | 7.463 | 7.920 | 12.126 | 86.80 | 78.47 | 69.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.329 | 7.825 | 11.820 | 86.55 | 77.56 | 69.75 | -449.897 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.262 | 8.010 | 11.726 | 86.25 | 78.63 | 69.05 | -56835.013 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 7.417 | 7.909 | 12.122 | 86.79 | 78.51 | 69.54 | -447.915 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.366 | 7.895 | 11.770 | 87.06 | 76.76 | 71.55 | -449.857 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.264 | 8.033 | 11.456 | 85.95 | 78.35 | 71.17 | -56835.024 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.377 | 8.015 | 11.782 | 87.91 | 78.16 | 72.25 | -447.847 eV | 1.26% | 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.