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 | P21 (4) | 6.638 | 8.107 | 12.063 | 90.00 | 90.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.528 | 7.895 | 11.821 | 90.00 | 90.96 | 90.00 | -408.848 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 6.459 | 7.760 | 11.776 | 90.00 | 91.02 | 90.00 | -42814.716 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 6.647 | 8.111 | 12.076 | 90.00 | 90.97 | 90.00 | -406.408 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 6.383 | 7.781 | 11.667 | 90.00 | 91.02 | 90.00 | -408.828 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.409 | 7.886 | 11.791 | 90.00 | 90.73 | 90.00 | -42814.677 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 6.583 | 8.117 | 12.045 | 90.00 | 90.35 | 90.00 | -406.368 eV | 0.24% | 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.