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) | 5.500 | 9.817 | 31.499 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.101 | 10.516 | 29.975 | 90.00 | 90.00 | 90.00 | -1119.964 eV | 3.20% | Download CIF |
| MACE-OFF | P212121 (19) | 5.417 | 9.586 | 31.213 | 90.00 | 90.00 | 90.00 | -145052.780 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 5.549 | 9.887 | 31.583 | 90.00 | 90.00 | 90.00 | -1114.049 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.623 | 9.641 | 30.167 | 90.00 | 90.00 | 90.00 | -1119.270 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.544 | 9.351 | 30.388 | 90.00 | 90.00 | 90.00 | -145052.980 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.666 | 9.800 | 31.087 | 90.00 | 90.00 | 90.00 | -1114.065 eV | 0.75% | 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.