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) | 3.640 | 13.447 | 15.021 | 90.00 | 98.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.647 | 13.359 | 14.801 | 90.00 | 101.52 | 90.00 | -475.897 eV | 0.63% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.641 | 13.455 | 15.035 | 90.00 | 98.88 | 90.00 | -65940.830 kJ/mol | 0.03% | Download CIF |
| UMA | P21/c (14) | 3.742 | 13.688 | 15.183 | 90.00 | 99.65 | 90.00 | -475.111 eV | 1.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.632 | 13.618 | 14.696 | 90.00 | 102.71 | 90.00 | -476.033 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.629 | 13.281 | 14.574 | 90.00 | 96.53 | 90.00 | -65940.740 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.693 | 13.464 | 14.478 | 90.00 | 94.79 | 90.00 | -474.830 eV | 1.24% | 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.