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) | 7.439 | 7.522 | 13.369 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.095 | 7.635 | 13.029 | 90.00 | 90.00 | 90.00 | -494.439 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 7.360 | 7.538 | 13.228 | 90.00 | 90.00 | 90.00 | -63812.772 kJ/mol | 0.39% | Download CIF |
| UMA Best | P212121 (19) | 7.445 | 7.532 | 13.376 | 90.00 | 90.00 | 90.00 | -492.391 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.192 | 7.728 | 12.599 | 90.00 | 90.00 | 90.00 | -494.404 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.309 | 7.675 | 13.087 | 90.00 | 90.00 | 90.00 | -63812.706 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.446 | 7.641 | 13.202 | 90.00 | 90.00 | 90.00 | -492.376 eV | 0.49% | 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.