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) | 8.067 | 16.051 | 11.756 | 90.00 | 113.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.914 | 15.858 | 11.344 | 90.00 | 114.65 | 90.00 | -862.516 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 7.834 | 15.970 | 11.168 | 90.00 | 111.56 | 90.00 | -126209.571 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 8.051 | 16.022 | 11.704 | 90.00 | 113.38 | 90.00 | -859.632 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.876 | 15.871 | 11.392 | 90.00 | 114.80 | 90.00 | -862.533 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.791 | 15.923 | 11.235 | 90.00 | 111.55 | 90.00 | -126209.560 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.045 | 16.010 | 11.709 | 90.00 | 113.35 | 90.00 | -859.626 eV | 0.16% | 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.