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) | 7.908 | 10.887 | 13.115 | 72.01 | 78.52 | 80.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.875 | 10.984 | 12.766 | 71.77 | 79.45 | 79.00 | -684.706 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 7.589 | 10.707 | 12.839 | 72.42 | 79.17 | 80.48 | -75837.987 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 7.910 | 10.891 | 13.123 | 71.99 | 78.54 | 80.07 | -682.707 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.776 | 11.256 | 12.592 | 72.70 | 81.91 | 77.72 | -684.751 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.629 | 10.712 | 12.934 | 72.04 | 78.88 | 81.55 | -75837.925 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.834 | 10.856 | 13.092 | 71.74 | 78.63 | 80.95 | -682.675 eV | 0.35% | 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.