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) | 7.515 | 13.748 | 18.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.515 | 13.748 | 18.678 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 7.373 | 13.365 | 18.022 | 90.00 | 90.00 | 90.00 | -121328.986 kJ/mol | 1.36% | Download CIF |
| UMA | P212121 (19) | 7.419 | 13.667 | 18.557 | 90.00 | 90.00 | 90.00 | -1295.489 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.515 | 13.748 | 18.678 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.351 | 13.925 | 17.583 | 90.00 | 90.00 | 90.00 | -121328.761 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.416 | 14.133 | 17.932 | 90.00 | 90.00 | 90.00 | -1295.206 eV | 1.35% | 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.