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) | 8.464 | 11.438 | 12.232 | 66.64 | 78.40 | 73.32 | - | - | Download CIF |
| MACE | P-1 (2) | 8.916 | 11.357 | 11.613 | 107.88 | 108.61 | 99.86 | -720.806 eV | 10.92% | Download CIF |
| MACE-OFF | P-1 (2) | 8.332 | 11.150 | 12.084 | 65.74 | 78.25 | 73.39 | -74879.359 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 8.468 | 11.444 | 12.239 | 66.64 | 78.41 | 73.33 | -716.449 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.848 | 11.384 | 11.604 | 108.16 | 108.03 | 99.88 | -720.808 eV | 10.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.278 | 11.317 | 12.008 | 65.89 | 79.87 | 71.23 | -74879.371 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.463 | 11.868 | 11.993 | 65.86 | 69.93 | 82.78 | -716.365 eV | 2.69% | 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.