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) | 13.830 | 13.313 | 6.731 | 90.00 | 103.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.638 | 13.027 | 7.028 | 90.00 | 99.13 | 90.00 | -831.794 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.898 | 13.282 | 6.628 | 90.00 | 103.78 | 90.00 | -99591.298 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 13.856 | 13.349 | 6.743 | 90.00 | 103.38 | 90.00 | -829.537 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.513 | 13.095 | 7.024 | 90.00 | 95.16 | 90.00 | -831.791 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.750 | 13.245 | 6.591 | 90.00 | 101.40 | 90.00 | -99591.192 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.686 | 13.524 | 6.776 | 90.00 | 102.62 | 90.00 | -829.520 eV | 0.63% | 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.