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) | 5.651 | 11.880 | 15.389 | 109.06 | 100.31 | 90.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.783 | 11.769 | 15.415 | 110.98 | 98.15 | 92.04 | -628.123 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 5.631 | 11.829 | 15.275 | 70.62 | 79.68 | 88.84 | -77446.339 kJ/mol | 5.90% | Download CIF |
| UMA Best | P-1 (2) | 5.669 | 11.919 | 15.424 | 108.89 | 100.26 | 90.94 | -626.598 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.284 | 13.431 | 14.607 | 70.85 | 80.16 | 86.06 | -628.105 eV | 9.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.197 | 13.333 | 14.422 | 106.66 | 97.28 | 94.63 | -77446.245 kJ/mol | 5.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.239 | 13.476 | 14.629 | 105.46 | 98.30 | 95.16 | -626.477 eV | 5.20% | 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.