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) | 5.509 | 7.183 | 22.380 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.304 | 7.111 | 21.966 | 90.00 | 90.00 | 90.00 | -604.347 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.402 | 6.867 | 22.150 | 90.00 | 90.00 | 90.00 | -84890.377 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 5.503 | 7.170 | 22.360 | 90.00 | 90.00 | 90.00 | -602.304 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.597 | 7.094 | 20.864 | 90.00 | 90.00 | 90.00 | -604.805 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.505 | 7.085 | 21.064 | 90.00 | 90.00 | 90.00 | -84889.604 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.724 | 7.273 | 21.029 | 90.00 | 90.00 | 90.00 | -600.849 eV | 1.86% | 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.