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 | Pnma (62) | 29.217 | 6.908 | 11.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 28.629 | 6.931 | 11.135 | 90.00 | 90.00 | 90.00 | -1527.553 eV | 0.41% | Download CIF |
| MACE-OFF | Pnma (62) | 28.484 | 6.585 | 10.790 | 90.00 | 90.00 | 90.00 | -158078.623 kJ/mol | 1.69% | Download CIF |
| UMA Best | Pnma (62) | 29.227 | 6.909 | 11.122 | 90.00 | 90.00 | 90.00 | -1524.405 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.991 | 28.800 | 12.712 | 90.00 | 121.45 | 90.00 | -1527.516 eV | 70.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.639 | 28.776 | 12.432 | 90.00 | 120.39 | 90.00 | -158078.299 kJ/mol | 70.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.919 | 29.126 | 12.727 | 90.00 | 121.15 | 90.00 | -1523.987 eV | 71.62% | 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.