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) | 6.792 | 12.843 | 15.786 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.385 | 11.419 | 14.964 | 90.00 | 90.00 | 90.00 | -901.795 eV | 4.17% | Download CIF |
| MACE-OFF | P212121 (19) | 6.738 | 12.654 | 15.748 | 90.00 | 90.00 | 90.00 | -119167.665 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 6.830 | 12.856 | 15.792 | 90.00 | 90.00 | 90.00 | -895.324 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.131 | 11.589 | 14.984 | 90.00 | 90.00 | 90.00 | -901.291 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.891 | 12.278 | 15.633 | 90.00 | 90.00 | 90.00 | -119167.534 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.179 | 12.441 | 15.593 | 90.00 | 90.00 | 90.00 | -895.218 eV | 1.68% | 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.