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) | 12.989 | 8.169 | 22.678 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.622 | 7.871 | 22.204 | 90.00 | 94.92 | 90.00 | -1597.361 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 12.921 | 7.889 | 22.187 | 90.00 | 96.06 | 90.00 | -183358.781 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 12.927 | 8.158 | 22.676 | 90.00 | 95.96 | 90.00 | -1588.417 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.679 | 7.693 | 22.830 | 90.00 | 93.40 | 90.00 | -1597.290 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.854 | 7.535 | 23.407 | 90.00 | 93.84 | 90.00 | -183358.749 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.022 | 7.695 | 23.560 | 90.00 | 93.22 | 90.00 | -1588.045 eV | 1.88% | 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.