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) | 5.996 | 14.989 | 26.487 | 76.94 | 87.91 | 86.21 | - | - | Download CIF |
| MACE | P-1 (2) | 5.952 | 14.998 | 26.719 | 79.02 | 87.63 | 83.22 | -1645.151 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 5.850 | 14.705 | 26.372 | 76.73 | 87.95 | 86.04 | -152685.394 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 5.998 | 14.996 | 26.504 | 76.93 | 87.89 | 86.20 | -1642.744 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.933 | 15.073 | 26.678 | 78.99 | 87.84 | 83.74 | -1645.163 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.721 | 14.890 | 26.593 | 76.15 | 88.55 | 87.86 | -152685.393 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.742 | 15.441 | 27.124 | 75.72 | 88.91 | 89.78 | -1642.561 eV | 2.15% | 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.