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) | 7.886 | 9.896 | 12.575 | 77.81 | 82.69 | 73.86 | - | - | Download CIF |
| MACE | P-1 (2) | 7.775 | 9.798 | 12.355 | 78.61 | 83.38 | 74.02 | -622.812 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 7.128 | 9.368 | 11.445 | 99.92 | 98.08 | 105.95 | -72967.964 kJ/mol | 10.43% | Download CIF |
| UMA Best | P-1 (2) | 7.882 | 9.892 | 12.567 | 77.79 | 82.69 | 73.81 | -620.826 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.716 | 9.833 | 12.486 | 78.63 | 83.76 | 74.16 | -622.683 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.692 | 9.590 | 12.515 | 77.10 | 82.67 | 71.88 | -73568.449 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.832 | 9.811 | 12.776 | 76.26 | 82.76 | 72.47 | -620.786 eV | 0.80% | 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.