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) | 5.168 | 6.106 | 23.240 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.976 | 6.051 | 22.626 | 90.00 | 90.00 | 90.00 | -462.608 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 5.041 | 6.212 | 22.487 | 90.00 | 90.00 | 90.00 | -78042.287 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 5.171 | 6.109 | 23.263 | 90.00 | 90.00 | 90.00 | -459.996 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.939 | 6.030 | 22.853 | 90.00 | 90.00 | 90.00 | -462.597 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.410 | 5.567 | 22.804 | 90.00 | 90.00 | 90.00 | -78042.270 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.616 | 5.627 | 23.794 | 90.00 | 90.00 | 90.00 | -459.906 eV | 3.15% | 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.