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) | 7.514 | 10.130 | 12.757 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.502 | 10.255 | 12.626 | 90.00 | 90.00 | 90.00 | -674.119 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 7.300 | 9.961 | 12.695 | 90.00 | 90.00 | 90.00 | -76502.308 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 7.516 | 10.140 | 12.764 | 90.00 | 90.00 | 90.00 | -674.076 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.235 | 10.435 | 12.979 | 90.00 | 90.00 | 90.00 | -674.099 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.022 | 10.192 | 12.914 | 90.00 | 90.00 | 90.00 | -76502.207 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.278 | 10.355 | 12.965 | 90.00 | 90.00 | 90.00 | -673.984 eV | 1.17% | 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.