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) | 12.984 | 6.893 | 17.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.813 | 6.939 | 17.111 | 90.00 | 90.00 | 90.00 | -1033.990 eV | 0.44% | Download CIF |
| MACE-OFF | Pnma (62) | 12.818 | 6.547 | 16.407 | 90.00 | 90.00 | 90.00 | -100186.369 kJ/mol | 1.84% | Download CIF |
| UMA Best | Pnma (62) | 12.993 | 6.893 | 17.232 | 90.00 | 90.00 | 90.00 | -1031.124 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.201 | 12.518 | 18.585 | 90.00 | 111.50 | 90.00 | -1032.982 eV | 24.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.821 | 12.728 | 18.153 | 90.00 | 110.89 | 90.00 | -100185.448 kJ/mol | 24.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.006 | 12.743 | 18.479 | 90.00 | 111.16 | 90.00 | -1030.075 eV | 24.99% | 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.