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) | 6.744 | 11.718 | 15.734 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.816 | 11.122 | 15.353 | 90.00 | 90.00 | 90.00 | -852.863 eV | 1.43% | Download CIF |
| MACE-OFF | P212121 (19) | 6.779 | 10.881 | 15.606 | 90.00 | 90.00 | 90.00 | -109510.744 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 6.667 | 11.579 | 15.740 | 90.00 | 90.00 | 90.00 | -852.543 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.792 | 11.099 | 15.333 | 90.00 | 90.00 | 90.00 | -852.911 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.763 | 10.933 | 15.553 | 90.00 | 90.00 | 90.00 | -109510.731 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.667 | 11.498 | 15.710 | 90.00 | 90.00 | 90.00 | -852.525 eV | 0.53% | 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.