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) | 9.840 | 13.024 | 13.700 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.686 | 12.553 | 14.222 | 90.00 | 109.63 | 90.00 | -1144.311 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.846 | 12.822 | 12.981 | 90.00 | 100.90 | 90.00 | -148808.775 kJ/mol | 1.29% | Download CIF |
| UMA | P21/c (14) | 9.835 | 12.929 | 13.417 | 90.00 | 102.81 | 90.00 | -1141.133 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.685 | 12.564 | 14.158 | 90.00 | 108.74 | 90.00 | -1144.310 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.792 | 12.900 | 12.996 | 90.00 | 98.71 | 90.00 | -148809.076 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.781 | 12.961 | 13.500 | 90.00 | 102.25 | 90.00 | -1141.088 eV | 0.44% | 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.