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) | 8.522 | 9.765 | 14.983 | 80.87 | 76.55 | 64.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.477 | 9.714 | 14.921 | 80.70 | 76.58 | 64.89 | -714.157 eV | 0.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.283 | 9.699 | 14.924 | 80.90 | 75.99 | 65.33 | -81037.461 kJ/mol | 0.74% | Download CIF |
| UMA Best | P-1 (2) | 8.525 | 9.770 | 14.999 | 80.87 | 76.54 | 64.86 | -711.985 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.397 | 9.770 | 14.881 | 78.11 | 75.37 | 64.82 | -714.167 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.309 | 9.818 | 14.912 | 88.32 | 74.20 | 64.97 | -81037.458 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.494 | 9.874 | 15.058 | 88.86 | 75.09 | 64.82 | -711.952 eV | 1.20% | 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.