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) | 10.920 | 6.759 | 11.892 | 90.00 | 98.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.281 | 6.545 | 12.010 | 90.00 | 103.94 | 90.00 | -488.475 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 10.795 | 6.735 | 11.400 | 90.00 | 95.57 | 90.00 | -100269.220 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.041 | 6.836 | 12.011 | 90.00 | 98.36 | 90.00 | -486.203 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.359 | 6.565 | 11.972 | 90.00 | 104.70 | 90.00 | -488.479 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.409 | 7.169 | 11.414 | 90.00 | 99.66 | 90.00 | -100269.130 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21 (4) | 10.749 | 7.241 | 11.861 | 90.00 | 100.82 | 90.00 | -486.085 eV | 1.72% | 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.