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) | 6.680 | 10.833 | 11.835 | 90.00 | 115.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.562 | 10.116 | 11.819 | 90.00 | 117.36 | 90.00 | -488.228 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 6.654 | 10.384 | 11.207 | 90.00 | 113.65 | 90.00 | -64223.408 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 6.679 | 10.839 | 11.838 | 90.00 | 115.82 | 90.00 | -484.391 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.687 | 9.727 | 12.707 | 90.00 | 120.93 | 90.00 | -488.306 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 9.984 | 12.449 | 90.00 | 118.07 | 90.00 | -64223.155 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.682 | 10.468 | 12.730 | 90.00 | 118.37 | 90.00 | -484.253 eV | 2.06% | 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.