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) | 14.832 | 4.894 | 23.934 | 90.00 | 108.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.894 | 4.816 | 24.031 | 90.00 | 108.78 | 90.00 | -1162.216 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 14.484 | 4.736 | 23.873 | 90.00 | 107.49 | 90.00 | -116390.113 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 14.840 | 4.896 | 23.947 | 90.00 | 108.01 | 90.00 | -1158.543 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.118 | 4.214 | 26.209 | 90.00 | 115.47 | 90.00 | -1162.542 eV | 6.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.517 | 4.771 | 23.652 | 90.00 | 107.14 | 90.00 | -116390.083 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.872 | 4.904 | 23.829 | 90.00 | 107.33 | 90.00 | -1158.504 eV | 0.22% | 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.