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) | 6.061 | 9.596 | 18.256 | 77.78 | 85.44 | 75.87 | - | - | Download CIF |
| MACE | P-1 (2) | 6.205 | 9.481 | 17.989 | 76.38 | 85.12 | 76.16 | -667.527 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 5.951 | 9.376 | 18.021 | 77.59 | 86.10 | 76.78 | -64658.730 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.067 | 9.600 | 18.268 | 77.76 | 85.45 | 75.88 | -665.651 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.250 | 9.405 | 18.125 | 75.45 | 83.99 | 74.83 | -667.460 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.032 | 9.258 | 18.205 | 75.61 | 84.60 | 75.70 | -64658.677 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.078 | 9.600 | 18.346 | 77.56 | 84.95 | 75.46 | -665.592 eV | 0.24% | 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.