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 | P41212 (92) | 5.483 | 5.483 | 47.463 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 5.452 | 5.452 | 47.744 | 90.00 | 90.00 | 90.00 | -1000.923 eV | 0.29% | Download CIF |
| MACE-OFF | P41212 (92) | 5.565 | 5.565 | 44.749 | 90.00 | 90.00 | 90.00 | -142852.929 kJ/mol | 1.45% | Download CIF |
| UMA Best | P41212 (92) | 5.484 | 5.484 | 47.467 | 90.00 | 90.00 | 90.00 | -1000.118 eV | 0.01% | Download CIF |
| GAFF+MACE | P41212 (92) | 5.453 | 5.453 | 47.729 | 90.00 | 90.00 | 90.00 | -1000.927 eV | 0.28% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 5.595 | 5.595 | 44.446 | 90.00 | 90.00 | 90.00 | -142852.921 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P41212 (92) | 5.557 | 5.557 | 45.887 | 90.00 | 90.00 | 90.00 | -1000.018 eV | 1.00% | 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.