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) | 9.580 | 16.735 | 18.268 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.371 | 16.241 | 18.049 | 90.00 | 90.00 | 90.00 | -1952.572 eV | 1.06% | Download CIF |
| MACE-OFF | P212121 (19) | 9.350 | 16.527 | 17.774 | 90.00 | 90.00 | 90.00 | -202315.014 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 9.582 | 16.739 | 18.271 | 90.00 | 90.00 | 90.00 | -1942.454 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.355 | 16.231 | 18.052 | 90.00 | 90.00 | 90.00 | -1952.588 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.404 | 16.601 | 17.623 | 90.00 | 90.00 | 90.00 | -202314.999 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.622 | 16.845 | 18.044 | 90.00 | 90.00 | 90.00 | -1942.431 eV | 0.39% | 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.