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) | 6.213 | 9.640 | 9.692 | 85.79 | 73.02 | 86.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.017 | 9.522 | 9.558 | 85.60 | 86.40 | 72.05 | -377.932 eV | 3.54% | Download CIF |
| MACE-OFF | P-1 (2) | 6.127 | 9.223 | 9.476 | 87.39 | 71.84 | 87.00 | -39514.977 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 6.189 | 9.605 | 9.636 | 85.79 | 72.85 | 86.34 | -376.146 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.977 | 9.483 | 9.608 | 83.93 | 72.48 | 83.52 | -377.893 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.182 | 9.215 | 9.525 | 84.98 | 71.67 | 84.11 | -39514.939 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P1 (1) | 6.212 | 9.566 | 9.681 | 83.34 | 73.60 | 83.32 | -376.098 eV | 0.71% | 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.