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) | 6.083 | 6.822 | 9.792 | 90.78 | 91.61 | 106.85 | - | - | Download CIF |
| MACE | P-1 (2) | 5.957 | 6.689 | 9.767 | 90.06 | 92.53 | 106.73 | -265.738 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 6.328 | 6.859 | 9.079 | 91.97 | 93.39 | 108.52 | -36198.459 kJ/mol | 2.40% | Download CIF |
| UMA Best | P-1 (2) | 6.102 | 6.836 | 9.819 | 90.81 | 91.59 | 106.86 | -264.478 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.780 | 6.517 | 10.249 | 90.85 | 92.34 | 104.08 | -265.769 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.524 | 6.823 | 9.279 | 81.84 | 89.83 | 69.87 | -36198.428 kJ/mol | 6.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.642 | 6.666 | 9.513 | 92.86 | 99.18 | 109.61 | -264.449 eV | 3.54% | 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.