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) | 12.435 | 12.158 | 20.729 | 90.00 | 120.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.432 | 11.766 | 20.517 | 90.00 | 121.73 | 90.00 | -1695.344 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 12.033 | 11.829 | 20.226 | 90.00 | 120.18 | 90.00 | -209456.053 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 12.391 | 12.087 | 20.629 | 90.00 | 120.68 | 90.00 | -1690.516 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.337 | 11.785 | 20.083 | 90.00 | 120.08 | 90.00 | -1695.321 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.058 | 11.858 | 19.838 | 90.00 | 119.28 | 90.00 | -209456.063 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.372 | 12.044 | 20.011 | 90.00 | 119.59 | 90.00 | -1690.521 eV | 0.92% | 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.