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) | 7.633 | 8.394 | 9.764 | 106.19 | 104.47 | 98.62 | - | - | Download CIF |
| MACE | P-1 (2) | 6.845 | 8.681 | 8.846 | 97.46 | 104.05 | 105.40 | -351.377 eV | 5.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.768 | 8.680 | 8.776 | 104.70 | 105.09 | 103.92 | -50270.652 kJ/mol | 3.24% | Download CIF |
| UMA Best | P-1 (2) | 7.632 | 8.402 | 9.759 | 106.07 | 104.43 | 98.68 | -349.830 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.145 | 7.572 | 10.708 | 105.53 | 92.88 | 109.67 | -350.635 eV | 6.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.485 | 7.931 | 9.342 | 93.00 | 101.37 | 111.96 | -50269.618 kJ/mol | 4.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.528 | 8.448 | 9.979 | 97.73 | 102.07 | 109.35 | -348.413 eV | 2.70% | 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.