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) | 8.610 | 12.656 | 19.054 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.164 | 12.347 | 17.521 | 90.00 | 90.00 | 90.00 | -1313.780 eV | 2.61% | Download CIF |
| MACE-OFF | P212121 (19) | 8.390 | 12.723 | 17.776 | 90.00 | 90.00 | 90.00 | -173649.598 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 8.522 | 12.600 | 18.906 | 90.00 | 90.00 | 90.00 | -1311.219 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.396 | 12.433 | 17.468 | 90.00 | 90.00 | 90.00 | -1313.556 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.534 | 12.521 | 17.698 | 90.00 | 90.00 | 90.00 | -173649.362 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.705 | 12.636 | 18.044 | 90.00 | 90.00 | 90.00 | -1311.078 eV | 1.09% | 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.