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) | 11.090 | 5.487 | 15.139 | 90.00 | 132.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.421 | 4.835 | 16.142 | 90.00 | 130.59 | 90.00 | -446.226 eV | 3.76% | Download CIF |
| MACE-OFF | P21/c (14) | 10.952 | 5.368 | 14.768 | 90.00 | 132.11 | 90.00 | -77976.545 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 11.154 | 5.519 | 15.207 | 90.00 | 132.56 | 90.00 | -443.730 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.688 | 4.744 | 16.869 | 90.00 | 132.53 | 90.00 | -446.210 eV | 5.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.892 | 5.378 | 14.648 | 90.00 | 131.62 | 90.00 | -77976.549 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.191 | 5.527 | 15.207 | 90.00 | 132.73 | 90.00 | -443.731 eV | 0.37% | 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.