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) | 5.798 | 12.829 | 30.407 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.616 | 12.713 | 29.317 | 90.00 | 90.00 | 90.00 | -1521.563 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 5.674 | 12.791 | 30.287 | 90.00 | 90.00 | 90.00 | -162503.714 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 5.799 | 12.832 | 30.411 | 90.00 | 90.00 | 90.00 | -1512.845 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.483 | 12.492 | 30.368 | 90.00 | 90.00 | 90.00 | -1520.442 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.462 | 12.643 | 31.284 | 90.00 | 90.00 | 90.00 | -162503.817 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.690 | 12.636 | 31.590 | 90.00 | 90.00 | 90.00 | -1512.661 eV | 1.21% | 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.