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) | 6.678 | 8.102 | 11.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.736 | 7.925 | 11.181 | 90.00 | 90.00 | 90.00 | -400.489 eV | 0.51% | Download CIF |
| MACE-OFF | P212121 (19) | 6.533 | 8.147 | 10.720 | 90.00 | 90.00 | 90.00 | -55768.309 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 6.681 | 8.099 | 11.192 | 90.00 | 90.00 | 90.00 | -397.751 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.134 | 7.933 | 10.609 | 90.00 | 90.00 | 90.00 | -400.493 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.636 | 8.149 | 10.479 | 90.00 | 90.00 | 90.00 | -55768.311 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.951 | 8.121 | 10.979 | 90.00 | 90.00 | 90.00 | -397.733 eV | 1.02% | 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.