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) | 8.955 | 13.061 | 13.532 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.021 | 11.633 | 13.610 | 90.00 | 90.00 | 90.00 | -963.511 eV | 3.66% | Download CIF |
| MACE-OFF | P212121 (19) | 8.698 | 12.844 | 13.072 | 90.00 | 90.00 | 90.00 | -130624.793 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 8.936 | 13.036 | 13.524 | 90.00 | 90.00 | 90.00 | -959.209 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.067 | 11.613 | 13.626 | 90.00 | 90.00 | 90.00 | -963.523 eV | 3.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.369 | 12.750 | 13.481 | 90.00 | 90.00 | 90.00 | -130624.854 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.534 | 13.104 | 13.729 | 90.00 | 90.00 | 90.00 | -958.842 eV | 1.08% | 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.