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) | 6.802 | 5.589 | 8.618 | 90.00 | 115.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.118 | 5.511 | 9.217 | 90.00 | 123.73 | 90.00 | -208.052 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 6.372 | 5.580 | 7.910 | 90.00 | 115.64 | 90.00 | -28615.766 kJ/mol | 2.46% | Download CIF |
| UMA Best | P21/c (14) | 6.800 | 5.632 | 8.775 | 90.00 | 116.57 | 90.00 | -207.395 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.397 | 6.258 | 8.689 | 90.00 | 115.31 | 90.00 | -207.649 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.327 | 6.801 | 6.970 | 90.00 | 100.64 | 90.00 | -28616.036 kJ/mol | 11.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.350 | 6.165 | 8.263 | 90.00 | 111.34 | 90.00 | -207.357 eV | 3.91% | 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.