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) | 12.747 | 14.058 | 11.764 | 90.00 | 99.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.685 | 13.960 | 11.730 | 90.00 | 99.70 | 90.00 | -1399.042 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.188 | 13.755 | 11.629 | 90.00 | 100.53 | 90.00 | -163921.898 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 12.749 | 14.059 | 11.768 | 90.00 | 99.76 | 90.00 | -1392.128 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.716 | 13.806 | 11.697 | 90.00 | 99.76 | 90.00 | -1399.043 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.292 | 13.798 | 11.486 | 90.00 | 100.11 | 90.00 | -163921.887 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.053 | 13.830 | 11.679 | 90.00 | 99.94 | 90.00 | -1391.799 eV | 0.81% | 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.