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) | 7.799 | 8.259 | 21.391 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.744 | 8.173 | 21.213 | 90.00 | 90.00 | 90.00 | -893.324 eV | 0.43% | Download CIF |
| MACE-OFF | P212121 (19) | 7.804 | 8.210 | 21.087 | 90.00 | 90.00 | 90.00 | -131661.246 kJ/mol | 0.35% | Download CIF |
| UMA Best | P212121 (19) | 7.803 | 8.266 | 21.408 | 90.00 | 90.00 | 90.00 | -890.284 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.712 | 8.126 | 21.191 | 90.00 | 90.00 | 90.00 | -893.064 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.805 | 8.129 | 20.983 | 90.00 | 90.00 | 90.00 | -131661.336 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.812 | 8.231 | 21.246 | 90.00 | 90.00 | 90.00 | -890.218 eV | 0.20% | 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.