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) | 10.361 | 8.795 | 19.285 | 90.00 | 119.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.788 | 8.992 | 18.769 | 90.00 | 116.74 | 90.00 | -999.016 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.455 | 8.416 | 19.300 | 90.00 | 119.85 | 90.00 | -126113.564 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 10.327 | 8.789 | 19.194 | 90.00 | 119.39 | 90.00 | -996.526 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.893 | 8.922 | 18.808 | 90.00 | 116.95 | 90.00 | -999.001 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.666 | 8.207 | 19.338 | 90.00 | 119.37 | 90.00 | -126113.522 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.500 | 8.670 | 19.027 | 90.00 | 118.23 | 90.00 | -996.185 eV | 0.78% | 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.