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/c (14) | 11.349 | 8.874 | 15.679 | 90.00 | 119.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.136 | 7.989 | 16.556 | 90.00 | 125.97 | 90.00 | -900.404 eV | 4.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.113 | 8.651 | 15.550 | 90.00 | 119.35 | 90.00 | -113630.874 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 11.349 | 8.865 | 15.677 | 90.00 | 119.88 | 90.00 | -897.191 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.137 | 7.965 | 16.638 | 90.00 | 126.20 | 90.00 | -900.407 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.060 | 7.804 | 16.407 | 90.00 | 124.45 | 90.00 | -113630.918 kJ/mol | 4.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.372 | 8.725 | 15.671 | 90.00 | 120.05 | 90.00 | -896.988 eV | 0.34% | 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.