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) | 6.134 | 9.443 | 31.793 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.474 | 9.212 | 32.221 | 90.00 | 90.00 | 90.00 | -1150.917 eV | 1.56% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.035 | 9.410 | 31.541 | 90.00 | 90.00 | 90.00 | -216430.372 kJ/mol | 0.46% | Download CIF |
| UMA | Pbca (61) | 6.202 | 9.544 | 32.057 | 90.00 | 90.00 | 90.00 | -1146.490 eV | 0.50% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.668 | 10.672 | 31.311 | 90.00 | 90.00 | 90.00 | -1150.635 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.413 | 10.547 | 31.932 | 90.00 | 90.00 | 90.00 | -216430.100 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.554 | 10.655 | 32.480 | 90.00 | 90.00 | 90.00 | -1146.089 eV | 4.08% | 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.