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) | 7.569 | 9.782 | 12.205 | 94.76 | 101.34 | 112.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.099 | 9.650 | 12.023 | 76.50 | 80.82 | 68.92 | -537.997 eV | 9.10% | Download CIF |
| MACE-OFF | P-1 (2) | 7.417 | 9.429 | 12.015 | 93.70 | 102.27 | 111.79 | -66346.459 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 7.540 | 9.766 | 12.196 | 94.55 | 101.66 | 112.13 | -536.156 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.052 | 9.662 | 12.056 | 75.77 | 80.77 | 69.70 | -537.995 eV | 9.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.400 | 9.439 | 11.935 | 93.60 | 102.91 | 111.57 | -66346.479 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.498 | 9.831 | 12.085 | 94.63 | 101.84 | 112.25 | -536.128 eV | 0.48% | 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.