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) | 9.526 | 17.515 | 20.056 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.217 | 17.180 | 19.749 | 90.00 | 90.00 | 90.00 | -2397.842 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.187 | 17.127 | 19.538 | 90.00 | 90.00 | 90.00 | -224518.730 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 9.462 | 17.499 | 19.964 | 90.00 | 90.00 | 90.00 | -2383.798 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.266 | 17.086 | 19.779 | 90.00 | 90.00 | 90.00 | -2397.877 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.437 | 17.037 | 19.478 | 90.00 | 90.00 | 90.00 | -224518.508 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.650 | 17.318 | 19.892 | 90.00 | 90.00 | 90.00 | -2383.505 eV | 0.54% | 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.