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) | 14.133 | 5.881 | 9.716 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.458 | 5.828 | 10.561 | 90.00 | 90.00 | 90.00 | -516.524 eV | 1.98% | Download CIF |
| MACE-OFF | Pnma (62) | 14.047 | 5.626 | 9.654 | 90.00 | 90.00 | 90.00 | -94485.101 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pnma (62) | 14.301 | 5.983 | 9.844 | 90.00 | 90.00 | 90.00 | -516.851 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.058 | 13.966 | 11.173 | 90.00 | 112.56 | 90.00 | -516.491 eV | 37.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.877 | 13.995 | 9.902 | 90.00 | 111.61 | 90.00 | -94485.331 kJ/mol | 35.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.002 | 14.240 | 11.321 | 90.00 | 119.36 | 90.00 | -516.839 eV | 38.75% | 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.