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) | 7.742 | 9.663 | 12.128 | 90.00 | 106.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.787 | 9.715 | 11.465 | 90.00 | 102.70 | 90.00 | -600.961 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.743 | 9.512 | 11.853 | 90.00 | 104.77 | 90.00 | -84329.819 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.781 | 9.673 | 12.175 | 90.00 | 106.07 | 90.00 | -599.117 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.833 | 9.689 | 11.370 | 90.00 | 102.07 | 90.00 | -600.964 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.803 | 9.457 | 11.767 | 90.00 | 103.66 | 90.00 | -84329.801 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.921 | 9.514 | 12.094 | 90.00 | 105.65 | 90.00 | -599.074 eV | 0.72% | 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.