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) | 9.595 | 14.325 | 13.664 | 90.00 | 100.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.579 | 14.221 | 13.046 | 90.00 | 100.74 | 90.00 | -1278.661 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 9.401 | 13.964 | 13.173 | 90.00 | 101.13 | 90.00 | -147269.403 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 9.482 | 14.304 | 13.533 | 90.00 | 99.93 | 90.00 | -1273.052 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.599 | 14.141 | 13.063 | 90.00 | 100.84 | 90.00 | -1278.656 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.410 | 13.909 | 13.420 | 90.00 | 101.18 | 90.00 | -147269.289 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.566 | 14.029 | 13.639 | 90.00 | 101.09 | 90.00 | -1272.974 eV | 0.52% | 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.