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 | Pbca (61) | 7.390 | 13.170 | 29.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.315 | 12.755 | 29.113 | 90.00 | 90.00 | 90.00 | -1921.942 eV | 1.08% | Download CIF |
| MACE-OFF | Pbca (61) | 7.144 | 12.983 | 29.652 | 90.00 | 90.00 | 90.00 | -235890.110 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 7.294 | 13.148 | 29.875 | 90.00 | 90.00 | 90.00 | -1912.762 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.340 | 12.714 | 29.039 | 90.00 | 90.00 | 90.00 | -1921.983 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.889 | 13.334 | 29.645 | 90.00 | 90.00 | 90.00 | -235889.972 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.957 | 13.484 | 30.570 | 90.00 | 90.00 | 90.00 | -1911.784 eV | 1.81% | 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.