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 | Pbcn (60) | 7.587 | 12.742 | 10.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 7.817 | 11.006 | 11.469 | 90.00 | 90.00 | 90.00 | -647.632 eV | 4.63% | Download CIF |
| MACE-OFF | Pbcn (60) | 7.230 | 12.402 | 10.081 | 90.00 | 90.00 | 90.00 | -62387.356 kJ/mol | 1.61% | Download CIF |
| UMA Best | Pbcn (60) | 7.560 | 12.665 | 10.331 | 90.00 | 90.00 | 90.00 | -642.664 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.022 | 7.481 | 11.648 | 90.00 | 90.05 | 90.00 | -647.410 eV | 16.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.449 | 7.021 | 12.392 | 90.00 | 92.10 | 90.00 | -62387.270 kJ/mol | 17.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.694 | 7.162 | 12.608 | 90.00 | 91.21 | 90.00 | -642.615 eV | 17.93% | 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.