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) | 12.473 | 6.934 | 14.242 | 90.00 | 108.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.575 | 6.910 | 14.352 | 90.00 | 109.68 | 90.00 | -814.640 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 12.420 | 6.871 | 13.823 | 90.00 | 108.86 | 90.00 | -97709.733 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.483 | 6.936 | 14.250 | 90.00 | 108.43 | 90.00 | -810.747 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.441 | 6.734 | 14.742 | 90.00 | 111.28 | 90.00 | -814.595 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.290 | 6.824 | 14.211 | 90.00 | 110.32 | 90.00 | -97709.640 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.452 | 6.906 | 14.610 | 90.00 | 109.82 | 90.00 | -810.673 eV | 0.66% | 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.