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) | 6.309 | 9.725 | 13.990 | 72.28 | 86.43 | 86.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.122 | 9.627 | 12.267 | 72.35 | 87.87 | 84.45 | -518.470 eV | 3.02% | Download CIF |
| MACE-OFF | P-1 (2) | 6.116 | 9.528 | 13.631 | 72.63 | 85.44 | 85.67 | -68367.405 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 6.261 | 9.684 | 13.907 | 72.42 | 86.37 | 85.98 | -513.904 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.124 | 9.586 | 12.699 | 72.98 | 86.31 | 85.16 | -518.151 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.119 | 9.531 | 13.548 | 72.88 | 86.37 | 85.55 | -68367.387 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.270 | 9.673 | 13.610 | 72.89 | 86.76 | 85.89 | -513.890 eV | 0.76% | 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.