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) | 7.489 | 8.963 | 12.274 | 98.95 | 106.48 | 98.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.331 | 9.009 | 11.941 | 77.61 | 74.12 | 82.35 | -516.243 eV | 7.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.439 | 8.849 | 12.110 | 99.10 | 106.49 | 99.41 | -63124.487 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 7.493 | 8.971 | 12.289 | 98.97 | 106.48 | 98.64 | -514.933 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.486 | 8.753 | 12.269 | 77.08 | 72.67 | 81.56 | -516.107 eV | 7.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.525 | 8.598 | 12.313 | 98.84 | 107.02 | 98.47 | -63124.444 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.569 | 8.797 | 12.443 | 98.32 | 107.14 | 98.00 | -514.913 eV | 0.90% | 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.