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) | 7.716 | 11.983 | 13.012 | 112.64 | 98.36 | 93.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.606 | 11.908 | 12.780 | 112.22 | 98.77 | 93.65 | -672.971 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 7.536 | 11.921 | 12.746 | 112.04 | 96.38 | 93.85 | -98085.780 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 7.711 | 11.992 | 13.018 | 112.70 | 98.22 | 93.36 | -670.566 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.662 | 11.342 | 12.956 | 108.55 | 101.05 | 99.01 | -672.971 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.768 | 10.960 | 12.414 | 105.49 | 98.44 | 99.52 | -98085.819 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.044 | 11.032 | 12.604 | 105.19 | 99.94 | 100.53 | -670.291 eV | 4.05% | 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.