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) | 4.631 | 8.880 | 23.893 | 95.74 | 91.86 | 101.74 | - | - | Download CIF |
| MACE | P-1 (2) | 4.616 | 8.917 | 23.404 | 92.90 | 92.02 | 102.84 | -647.496 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 4.481 | 8.779 | 23.261 | 95.04 | 91.91 | 101.08 | -62686.870 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 4.633 | 8.884 | 23.906 | 95.75 | 91.85 | 101.74 | -645.816 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.915 | 8.545 | 23.101 | 81.14 | 86.26 | 79.30 | -647.618 eV | 6.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.375 | 8.481 | 24.629 | 80.58 | 87.18 | 80.38 | -62686.697 kJ/mol | 6.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.572 | 8.718 | 24.994 | 82.38 | 86.86 | 79.08 | -645.679 eV | 5.08% | 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.