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) | 10.092 | 11.486 | 25.490 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.939 | 11.369 | 25.246 | 90.00 | 90.00 | 90.00 | -2078.186 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 9.826 | 11.070 | 25.212 | 90.00 | 90.00 | 90.00 | -203087.454 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 10.043 | 11.441 | 25.583 | 90.00 | 90.00 | 90.00 | -2068.313 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.061 | 11.156 | 25.302 | 90.00 | 90.00 | 90.00 | -2078.440 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.813 | 11.019 | 25.753 | 90.00 | 90.00 | 90.00 | -203087.367 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.038 | 11.245 | 25.933 | 90.00 | 90.00 | 90.00 | -2068.212 eV | 0.73% | 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.