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) | 8.954 | 9.249 | 14.060 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.804 | 9.159 | 14.148 | 90.00 | 90.00 | 90.00 | -784.810 eV | 0.55% | Download CIF |
| MACE-OFF | P212121 (19) | 8.773 | 9.066 | 13.938 | 90.00 | 90.00 | 90.00 | -89376.988 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 8.954 | 9.251 | 14.076 | 90.00 | 90.00 | 90.00 | -782.717 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.639 | 9.141 | 14.272 | 90.00 | 90.00 | 90.00 | -784.712 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.663 | 8.903 | 14.300 | 90.00 | 90.00 | 90.00 | -89376.963 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.811 | 9.140 | 14.378 | 90.00 | 90.00 | 90.00 | -782.688 eV | 0.84% | 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.