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) | 9.898 | 9.617 | 13.452 | 90.00 | 122.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.645 | 9.423 | 13.181 | 90.00 | 122.80 | 90.00 | -693.872 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.607 | 9.211 | 13.116 | 90.00 | 121.67 | 90.00 | -86415.715 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 9.903 | 9.618 | 13.461 | 90.00 | 122.39 | 90.00 | -691.768 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.425 | 9.618 | 13.282 | 90.00 | 123.47 | 90.00 | -693.931 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.596 | 9.188 | 13.178 | 90.00 | 121.99 | 90.00 | -86415.723 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.746 | 9.458 | 13.527 | 90.00 | 122.53 | 90.00 | -691.758 eV | 0.64% | 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.