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) | 7.145 | 9.713 | 11.446 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.944 | 9.759 | 10.909 | 90.00 | 90.00 | 90.00 | -512.373 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 7.061 | 9.464 | 11.248 | 90.00 | 90.00 | 90.00 | -66079.367 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 7.148 | 9.722 | 11.452 | 90.00 | 90.00 | 90.00 | -511.463 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.178 | 9.689 | 10.467 | 90.00 | 90.00 | 90.00 | -512.380 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.281 | 9.383 | 10.868 | 90.00 | 90.00 | 90.00 | -66079.351 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.434 | 9.514 | 11.166 | 90.00 | 90.00 | 90.00 | -511.279 eV | 1.42% | 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.