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) | 6.979 | 7.396 | 11.868 | 75.15 | 88.16 | 65.98 | - | - | Download CIF |
| MACE | P-1 (2) | 6.760 | 7.476 | 11.687 | 74.34 | 89.11 | 64.85 | -358.072 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 6.931 | 7.369 | 11.747 | 75.12 | 88.21 | 65.75 | -44595.412 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 6.990 | 7.403 | 11.891 | 75.13 | 88.16 | 65.93 | -355.955 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.860 | 7.409 | 11.775 | 75.68 | 86.54 | 63.63 | -357.966 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.893 | 7.259 | 11.834 | 76.11 | 87.36 | 63.93 | -44595.395 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.046 | 7.250 | 12.054 | 75.83 | 86.60 | 65.01 | -355.913 eV | 1.05% | 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.