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) | 6.635 | 6.974 | 11.648 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.572 | 6.992 | 11.695 | 90.00 | 90.00 | 90.00 | -357.798 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 6.405 | 6.877 | 11.685 | 90.00 | 90.00 | 90.00 | -65175.123 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 6.556 | 6.962 | 11.644 | 90.00 | 90.00 | 90.00 | -357.511 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.526 | 6.987 | 11.616 | 90.00 | 90.00 | 90.00 | -357.785 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.366 | 6.839 | 11.713 | 90.00 | 90.00 | 90.00 | -65175.079 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.608 | 6.926 | 11.596 | 90.00 | 90.00 | 90.00 | -357.394 eV | 0.26% | 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.