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) | 13.676 | 6.985 | 37.931 | 90.00 | 110.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.166 | 7.132 | 37.596 | 90.00 | 110.40 | 90.00 | -2237.692 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 13.636 | 6.798 | 37.402 | 90.00 | 110.13 | 90.00 | -272782.396 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 13.679 | 6.985 | 37.940 | 90.00 | 110.25 | 90.00 | -2231.705 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.154 | 7.011 | 13.623 | 90.00 | 91.89 | 90.00 | -1118.784 eV | 16.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.291 | 6.587 | 14.028 | 90.00 | 94.12 | 90.00 | -136391.213 kJ/mol | 17.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.477 | 6.787 | 13.996 | 90.00 | 93.91 | 90.00 | -1115.772 eV | 17.13% | 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.