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) | 5.613 | 29.987 | 7.084 | 90.00 | 109.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.389 | 29.255 | 6.796 | 90.00 | 108.61 | 90.00 | -754.364 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.385 | 29.254 | 6.924 | 90.00 | 108.06 | 90.00 | -76741.786 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 5.586 | 29.893 | 7.050 | 90.00 | 109.18 | 90.00 | -749.069 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.372 | 29.023 | 6.833 | 90.00 | 107.05 | 90.00 | -754.273 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.333 | 29.170 | 7.004 | 90.00 | 106.28 | 90.00 | -76741.758 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.463 | 29.715 | 7.082 | 90.00 | 107.06 | 90.00 | -749.032 eV | 0.79% | 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.