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) | 15.511 | 11.792 | 11.173 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.718 | 11.912 | 10.929 | 90.00 | 95.65 | 90.00 | -1307.255 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 14.707 | 11.728 | 10.826 | 90.00 | 96.34 | 90.00 | -131684.277 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 15.265 | 11.785 | 11.101 | 90.00 | 96.56 | 90.00 | -1300.797 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.665 | 11.904 | 10.990 | 90.00 | 95.86 | 90.00 | -1307.241 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.521 | 11.738 | 10.985 | 90.00 | 95.75 | 90.00 | -131684.192 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.844 | 11.783 | 11.203 | 90.00 | 96.39 | 90.00 | -1300.708 eV | 0.83% | 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.