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) | 15.835 | 9.391 | 23.618 | 90.00 | 108.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.310 | 9.113 | 23.499 | 90.00 | 107.89 | 90.00 | -2053.082 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 14.897 | 9.358 | 23.470 | 90.00 | 109.94 | 90.00 | -236388.798 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 15.837 | 9.391 | 23.629 | 90.00 | 108.36 | 90.00 | -2047.497 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.850 | 8.826 | 23.741 | 90.00 | 107.06 | 90.00 | -2054.192 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.790 | 9.421 | 23.449 | 90.00 | 109.48 | 90.00 | -236388.770 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.417 | 9.504 | 23.583 | 90.00 | 107.88 | 90.00 | -2047.243 eV | 0.71% | 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.