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) | 6.567 | 28.702 | 13.119 | 90.00 | 110.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.380 | 27.964 | 12.886 | 90.00 | 110.71 | 90.00 | -1489.844 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 6.304 | 28.406 | 12.976 | 90.00 | 110.37 | 90.00 | -152022.990 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 6.504 | 28.702 | 13.095 | 90.00 | 109.92 | 90.00 | -1480.168 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.454 | 28.709 | 12.334 | 90.00 | 115.06 | 90.00 | -1490.396 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.308 | 29.173 | 12.579 | 90.00 | 111.86 | 90.00 | -152023.031 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.603 | 29.010 | 12.633 | 90.00 | 112.04 | 90.00 | -1480.080 eV | 1.07% | 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.