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) | 6.152 | 15.609 | 27.589 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.068 | 15.106 | 27.115 | 90.00 | 90.00 | 90.00 | -1744.509 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 5.970 | 15.328 | 27.415 | 90.00 | 90.00 | 90.00 | -191611.982 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.153 | 15.613 | 27.596 | 90.00 | 90.00 | 90.00 | -1740.146 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.976 | 14.668 | 28.153 | 90.00 | 90.00 | 90.00 | -1744.064 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.944 | 14.554 | 28.477 | 90.00 | 90.00 | 90.00 | -191611.856 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.107 | 14.745 | 28.604 | 90.00 | 90.00 | 90.00 | -1739.833 eV | 1.66% | 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.