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) | 6.984 | 17.979 | 23.148 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.135 | 17.076 | 22.857 | 90.00 | 90.00 | 90.00 | -2079.796 eV | 1.41% | Download CIF |
| MACE-OFF | Pbca (61) | 7.082 | 17.678 | 22.570 | 90.00 | 90.00 | 90.00 | -248703.096 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbca (61) | 6.995 | 18.000 | 23.127 | 90.00 | 90.00 | 90.00 | -2071.115 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.160 | 17.059 | 22.895 | 90.00 | 90.00 | 90.00 | -2079.770 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.072 | 17.676 | 22.680 | 90.00 | 90.00 | 90.00 | -248703.073 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.079 | 17.924 | 23.055 | 90.00 | 90.00 | 90.00 | -2071.007 eV | 0.35% | 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.