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) | 8.719 | 9.801 | 11.009 | 106.75 | 92.89 | 109.49 | - | - | Download CIF |
| MACE | P-1 (2) | 8.704 | 9.551 | 10.385 | 105.67 | 93.40 | 110.12 | -596.406 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.550 | 9.454 | 10.754 | 105.57 | 92.42 | 109.74 | -67678.337 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 8.722 | 9.802 | 11.007 | 106.74 | 92.89 | 109.52 | -592.501 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.077 | 9.078 | 10.700 | 75.63 | 78.39 | 63.68 | -596.343 eV | 10.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.120 | 9.123 | 11.057 | 76.96 | 74.91 | 62.13 | -67678.306 kJ/mol | 10.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.202 | 9.389 | 11.215 | 74.65 | 77.59 | 63.93 | -592.305 eV | 10.54% | 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.