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) | 8.295 | 10.582 | 14.204 | 68.59 | 75.75 | 80.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.396 | 11.107 | 14.025 | 107.59 | 103.71 | 90.72 | -734.186 eV | 9.95% | Download CIF |
| MACE-OFF | P-1 (2) | 7.987 | 10.433 | 14.009 | 111.42 | 96.33 | 101.23 | -79965.251 kJ/mol | 8.83% | Download CIF |
| UMA Best | P-1 (2) | 8.266 | 10.567 | 14.195 | 68.50 | 75.70 | 80.82 | -731.988 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.515 | 11.032 | 14.057 | 107.35 | 104.84 | 90.91 | -734.146 eV | 9.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.554 | 10.252 | 14.164 | 68.84 | 78.05 | 85.77 | -79964.853 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.209 | 10.672 | 14.108 | 69.30 | 76.66 | 84.86 | -731.815 eV | 0.94% | 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.