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) | 9.024 | 12.846 | 19.502 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.665 | 13.063 | 18.963 | 90.00 | 90.00 | 90.00 | -1592.256 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 8.812 | 12.716 | 18.551 | 90.00 | 90.00 | 90.00 | -166788.506 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 8.986 | 12.867 | 19.289 | 90.00 | 90.00 | 90.00 | -1580.046 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.608 | 13.261 | 18.694 | 90.00 | 90.00 | 90.00 | -1592.231 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.772 | 12.906 | 18.395 | 90.00 | 90.00 | 90.00 | -166788.487 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.935 | 12.867 | 19.126 | 90.00 | 90.00 | 90.00 | -1580.057 eV | 0.51% | 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.