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) | 7.464 | 22.034 | 10.531 | 90.00 | 108.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.646 | 21.611 | 10.505 | 90.00 | 111.65 | 90.00 | -1068.459 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.094 | 21.786 | 10.293 | 90.00 | 107.80 | 90.00 | -122335.814 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 7.222 | 22.177 | 10.463 | 90.00 | 108.77 | 90.00 | -1067.179 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.529 | 21.754 | 10.357 | 90.00 | 107.02 | 90.00 | -1068.280 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.122 | 22.173 | 10.014 | 90.00 | 101.42 | 90.00 | -122335.591 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.264 | 22.262 | 10.168 | 90.00 | 104.08 | 90.00 | -1067.029 eV | 1.62% | 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.