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) | 10.681 | 15.742 | 7.969 | 90.00 | 103.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.478 | 15.181 | 7.983 | 90.00 | 101.85 | 90.00 | -828.872 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.976 | 15.661 | 7.208 | 90.00 | 97.49 | 90.00 | -88264.841 kJ/mol | 3.29% | Download CIF |
| UMA | P21/c (14) | 10.585 | 15.633 | 7.833 | 90.00 | 101.74 | 90.00 | -824.564 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.393 | 15.387 | 8.067 | 90.00 | 101.10 | 90.00 | -828.672 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.480 | 15.749 | 7.411 | 90.00 | 102.29 | 90.00 | -89060.460 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.643 | 15.790 | 7.929 | 90.00 | 102.94 | 90.00 | -824.384 eV | 0.20% | 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.