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) | 5.770 | 9.510 | 15.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.725 | 9.361 | 16.025 | 90.00 | 90.00 | 90.00 | -590.913 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 5.807 | 9.450 | 15.130 | 90.00 | 90.00 | 90.00 | -67628.695 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 5.771 | 9.497 | 15.965 | 90.00 | 90.00 | 90.00 | -588.328 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.869 | 9.343 | 15.709 | 90.00 | 90.00 | 90.00 | -590.810 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.134 | 9.397 | 14.369 | 90.00 | 90.00 | 90.00 | -67628.611 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.006 | 9.350 | 15.109 | 90.00 | 90.00 | 90.00 | -588.249 eV | 1.85% | 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.