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) | 8.931 | 9.655 | 15.020 | 90.00 | 119.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.283 | 9.685 | 14.738 | 90.00 | 126.89 | 90.00 | -747.639 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.723 | 9.463 | 14.695 | 90.00 | 119.28 | 90.00 | -84802.042 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.934 | 9.658 | 15.029 | 90.00 | 119.94 | 90.00 | -743.571 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.085 | 10.155 | 13.812 | 90.00 | 121.66 | 90.00 | -747.147 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.882 | 10.143 | 14.245 | 90.00 | 122.37 | 90.00 | -84801.729 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.557 | 10.069 | 15.115 | 90.00 | 125.63 | 90.00 | -743.283 eV | 2.51% | 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.