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 | P212121 (19) | 9.409 | 9.799 | 38.664 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.304 | 9.579 | 38.039 | 90.00 | 90.00 | 90.00 | -2496.837 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 9.333 | 9.468 | 38.214 | 90.00 | 90.00 | 90.00 | -229820.224 kJ/mol | 0.89% | Download CIF |
| UMA | P212121 (19) | 9.349 | 9.634 | 38.488 | 90.00 | 90.00 | 90.00 | -2483.251 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.368 | 9.664 | 37.875 | 90.00 | 90.00 | 90.00 | -2497.112 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.274 | 9.525 | 37.813 | 90.00 | 90.00 | 90.00 | -229821.439 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 9.375 | 9.739 | 38.317 | 90.00 | 90.00 | 90.00 | -2483.184 eV | 0.31% | 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.