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) | 7.353 | 13.013 | 23.963 | 90.00 | 102.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.417 | 12.872 | 23.242 | 90.00 | 104.41 | 90.00 | -1456.883 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 7.254 | 12.415 | 23.533 | 90.00 | 102.25 | 90.00 | -147874.908 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.349 | 13.003 | 23.961 | 90.00 | 102.95 | 90.00 | -1451.117 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.807 | 13.618 | 23.150 | 90.00 | 100.13 | 90.00 | -1457.396 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.305 | 12.491 | 22.895 | 90.00 | 98.09 | 90.00 | -147874.680 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.130 | 13.175 | 23.084 | 90.00 | 98.85 | 90.00 | -1450.713 eV | 1.70% | 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.