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) | 6.649 | 8.091 | 11.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.748 | 7.925 | 11.160 | 90.00 | 90.00 | 90.00 | -400.492 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 6.508 | 8.144 | 10.834 | 90.00 | 90.00 | 90.00 | -55768.305 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 6.679 | 8.102 | 11.183 | 90.00 | 90.00 | 90.00 | -397.756 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.134 | 7.933 | 10.609 | 90.00 | 90.00 | 90.00 | -400.493 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.639 | 8.149 | 10.473 | 90.00 | 90.00 | 90.00 | -55768.311 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.972 | 8.126 | 10.983 | 90.00 | 90.00 | 90.00 | -397.734 eV | 1.11% | 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.