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) | 8.466 | 10.577 | 15.236 | 73.14 | 84.34 | 75.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.855 | 10.506 | 15.735 | 73.16 | 81.87 | 74.22 | -854.539 eV | 2.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.512 | 10.569 | 14.558 | 71.17 | 85.50 | 74.91 | -84242.027 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 8.458 | 10.582 | 15.239 | 72.86 | 84.12 | 75.09 | -851.462 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.357 | 10.815 | 14.838 | 70.15 | 86.06 | 75.90 | -854.069 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.416 | 10.820 | 14.712 | 69.06 | 85.82 | 75.90 | -84241.978 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.436 | 10.856 | 15.099 | 69.92 | 86.17 | 75.85 | -851.374 eV | 1.18% | 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.