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) | 6.106 | 9.391 | 21.484 | 91.78 | 94.00 | 94.64 | - | - | Download CIF |
| MACE | P-1 (2) | 6.061 | 9.646 | 20.968 | 91.31 | 93.08 | 92.60 | -856.033 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.033 | 9.154 | 21.167 | 92.72 | 93.84 | 93.69 | -78483.596 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 6.108 | 9.403 | 21.520 | 91.87 | 93.93 | 94.50 | -854.531 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.878 | 9.751 | 21.384 | 89.50 | 89.55 | 85.56 | -856.017 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.845 | 9.220 | 21.761 | 92.09 | 90.44 | 96.78 | -78483.547 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.934 | 9.470 | 22.093 | 91.45 | 90.05 | 97.87 | -854.423 eV | 1.78% | 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.