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) | 6.493 | 9.831 | 14.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.441 | 9.236 | 14.337 | 90.00 | 90.00 | 90.00 | -623.731 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 6.356 | 9.487 | 14.362 | 90.00 | 90.00 | 90.00 | -72790.857 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 6.495 | 9.834 | 14.729 | 90.00 | 90.00 | 90.00 | -620.291 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.766 | 8.978 | 13.890 | 90.00 | 90.00 | 90.00 | -623.855 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.954 | 9.208 | 13.493 | 90.00 | 90.00 | 90.00 | -72790.719 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.208 | 9.537 | 13.559 | 90.00 | 90.00 | 90.00 | -620.144 eV | 3.65% | 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.