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) | 8.700 | 9.817 | 12.864 | 75.00 | 82.17 | 76.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.427 | 9.604 | 12.266 | 74.25 | 80.82 | 78.61 | -676.506 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.572 | 9.591 | 12.581 | 74.94 | 80.86 | 77.21 | -75969.849 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 8.660 | 9.797 | 12.754 | 74.97 | 81.98 | 76.93 | -672.627 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.428 | 9.595 | 12.255 | 74.39 | 78.70 | 79.18 | -676.516 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.611 | 9.552 | 12.639 | 74.54 | 78.60 | 77.41 | -75969.842 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.681 | 9.719 | 12.734 | 74.62 | 79.23 | 77.15 | -672.605 eV | 0.71% | 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.