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) | 9.337 | 10.612 | 13.512 | 71.63 | 81.23 | 72.36 | - | - | Download CIF |
| MACE | P-1 (2) | 9.168 | 10.546 | 13.272 | 70.62 | 79.79 | 72.18 | -786.831 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 9.349 | 10.370 | 12.891 | 73.28 | 80.13 | 73.31 | -96159.337 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 9.291 | 10.477 | 13.524 | 71.87 | 80.99 | 72.69 | -783.123 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.891 | 10.910 | 12.227 | 69.06 | 76.57 | 72.33 | -786.653 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.992 | 10.664 | 11.988 | 67.89 | 77.66 | 75.76 | -96159.350 kJ/mol | 4.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.146 | 10.978 | 11.935 | 68.23 | 78.13 | 76.02 | -782.827 eV | 4.91% | 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.