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 | P212121 (19) | 6.890 | 15.798 | 27.201 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.904 | 14.831 | 26.979 | 90.00 | 90.00 | 90.00 | -1877.333 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 6.820 | 15.578 | 26.960 | 90.00 | 90.00 | 90.00 | -235571.401 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 6.889 | 15.799 | 27.206 | 90.00 | 90.00 | 90.00 | -1869.765 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.768 | 15.231 | 26.968 | 90.00 | 90.00 | 90.00 | -1876.786 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.749 | 15.333 | 27.370 | 90.00 | 90.00 | 90.00 | -235571.334 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.765 | 15.434 | 27.751 | 90.00 | 90.00 | 90.00 | -1868.930 eV | 1.02% | 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.