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) | 13.389 | 7.794 | 13.881 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.215 | 7.783 | 13.858 | 90.00 | 90.35 | 90.00 | -961.306 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 13.302 | 7.439 | 13.685 | 90.00 | 90.71 | 90.00 | -116044.527 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 13.413 | 7.784 | 13.871 | 90.00 | 90.79 | 90.00 | -959.106 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.329 | 7.825 | 13.677 | 90.00 | 91.16 | 90.00 | -961.303 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.432 | 7.462 | 13.507 | 90.00 | 90.19 | 90.00 | -116044.516 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.457 | 7.694 | 13.705 | 90.00 | 91.19 | 90.00 | -959.119 eV | 0.57% | 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.