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) | 9.129 | 11.886 | 15.355 | 90.00 | 118.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.964 | 11.789 | 15.076 | 90.00 | 113.64 | 90.00 | -937.128 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 8.795 | 11.854 | 15.300 | 90.00 | 118.35 | 90.00 | -120109.959 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.146 | 11.912 | 15.381 | 90.00 | 118.47 | 90.00 | -935.676 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.904 | 11.672 | 15.269 | 90.00 | 113.09 | 90.00 | -937.111 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.636 | 11.324 | 15.888 | 90.00 | 117.78 | 90.00 | -120109.980 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.861 | 11.687 | 15.903 | 90.00 | 116.76 | 90.00 | -935.356 eV | 1.52% | 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.