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) | 6.691 | 7.895 | 15.590 | 85.48 | 85.13 | 68.85 | - | - | Download CIF |
| MACE | P-1 (2) | 6.586 | 7.875 | 15.120 | 88.12 | 84.16 | 66.83 | -513.759 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 6.533 | 7.747 | 15.221 | 86.10 | 85.72 | 68.12 | -57291.505 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 6.695 | 7.901 | 15.599 | 85.53 | 85.15 | 68.85 | -511.886 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.649 | 7.517 | 14.601 | 85.35 | 84.44 | 74.60 | -514.005 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.677 | 7.296 | 14.780 | 87.48 | 83.95 | 75.31 | -57291.451 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.809 | 7.890 | 13.979 | 89.63 | 88.18 | 83.83 | -511.839 eV | 4.08% | 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.