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) | 7.742 | 11.817 | 12.659 | 68.88 | 82.06 | 88.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.741 | 12.013 | 12.981 | 68.28 | 80.00 | 84.20 | -743.086 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.639 | 11.679 | 12.558 | 69.62 | 83.24 | 89.20 | -102367.384 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.751 | 11.822 | 12.659 | 68.84 | 81.95 | 87.88 | -738.729 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.556 | 12.427 | 13.181 | 66.59 | 79.17 | 82.79 | -743.096 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.450 | 12.010 | 12.602 | 68.67 | 83.89 | 87.83 | -102367.360 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.874 | 12.104 | 12.833 | 68.18 | 81.71 | 86.16 | -738.626 eV | 1.19% | 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.