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) | 8.350 | 12.823 | 14.220 | 90.00 | 102.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.591 | 12.352 | 14.625 | 90.00 | 105.48 | 90.00 | -954.578 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.107 | 12.743 | 13.876 | 90.00 | 101.66 | 90.00 | -95334.861 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 8.352 | 12.829 | 14.230 | 90.00 | 102.66 | 90.00 | -952.298 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.730 | 12.331 | 13.993 | 90.00 | 105.37 | 90.00 | -954.438 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.214 | 12.781 | 13.434 | 90.00 | 102.26 | 90.00 | -95334.578 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.455 | 12.879 | 13.613 | 90.00 | 103.52 | 90.00 | -952.079 eV | 1.07% | 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.