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) | 12.011 | 21.129 | 11.967 | 90.00 | 90.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.457 | 20.782 | 11.865 | 90.00 | 91.26 | 90.00 | -1965.455 eV | 1.25% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.997 | 20.978 | 11.916 | 90.00 | 90.77 | 90.00 | -352405.133 kJ/mol | 0.23% | Download CIF |
| UMA | P21/c (14) | 12.082 | 21.300 | 12.094 | 90.00 | 90.82 | 90.00 | -1942.161 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.578 | 20.472 | 11.910 | 90.00 | 90.49 | 90.00 | -1965.783 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.274 | 20.810 | 11.641 | 90.00 | 91.68 | 90.00 | -352405.569 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.286 | 21.361 | 11.910 | 90.00 | 91.45 | 90.00 | -1941.923 eV | 0.72% | 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.