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) | 8.726 | 9.715 | 12.451 | 69.68 | 70.80 | 88.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.670 | 9.772 | 12.273 | 113.10 | 107.29 | 91.45 | -629.860 eV | 8.07% | Download CIF |
| MACE-OFF | P-1 (2) | 8.509 | 9.553 | 12.284 | 109.54 | 108.84 | 90.20 | -66564.487 kJ/mol | 8.24% | Download CIF |
| UMA Best | P-1 (2) | 8.725 | 9.714 | 12.458 | 69.68 | 70.81 | 88.97 | -627.930 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.469 | 9.964 | 12.353 | 112.22 | 107.98 | 92.51 | -629.856 eV | 8.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.419 | 9.576 | 12.396 | 70.00 | 70.60 | 89.33 | -66564.488 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.324 | 9.811 | 12.701 | 111.14 | 107.60 | 91.70 | -627.916 eV | 8.77% | 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.