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) | 9.387 | 15.742 | 25.114 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.782 | 16.800 | 25.151 | 90.00 | 90.00 | 90.00 | -2330.491 eV | 1.85% | Download CIF |
| MACE-OFF | Pbca (61) | 9.564 | 15.598 | 25.498 | 90.00 | 90.00 | 90.00 | -445242.134 kJ/mol | 0.72% | Download CIF |
| UMA | Pbca (61) | 9.569 | 16.159 | 25.826 | 90.00 | 90.00 | 90.00 | -2328.408 eV | 1.24% | Download CIF |
| GAFF+MACE Best | Pbca (61) | 9.387 | 15.742 | 25.114 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.473 | 15.285 | 23.473 | 90.00 | 90.00 | 90.00 | -445241.219 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.426 | 16.127 | 24.367 | 90.00 | 90.00 | 90.00 | -2326.564 eV | 2.75% | 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.