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) | 8.865 | 11.563 | 18.468 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.698 | 11.313 | 18.266 | 90.00 | 90.00 | 90.00 | -1235.779 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.332 | 10.509 | 17.015 | 90.00 | 90.00 | 90.00 | -141756.679 kJ/mol | 3.83% | Download CIF |
| UMA Best | P212121 (19) | 8.863 | 11.561 | 18.466 | 90.00 | 90.00 | 90.00 | -1231.818 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.716 | 11.319 | 18.227 | 90.00 | 90.00 | 90.00 | -1235.795 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.755 | 11.140 | 18.078 | 90.00 | 90.00 | 90.00 | -143113.868 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.851 | 11.498 | 18.385 | 90.00 | 90.00 | 90.00 | -1231.793 eV | 0.19% | 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.