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) | 6.934 | 12.520 | 18.058 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.454 | 11.844 | 17.851 | 90.00 | 90.00 | 90.00 | -1052.970 eV | 2.24% | Download CIF |
| MACE-OFF | P212121 (19) | 6.788 | 12.366 | 17.782 | 90.00 | 90.00 | 90.00 | -112422.386 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 6.935 | 12.522 | 18.067 | 90.00 | 90.00 | 90.00 | -1046.931 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.523 | 11.882 | 17.651 | 90.00 | 90.00 | 90.00 | -1052.920 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.827 | 12.488 | 17.042 | 90.00 | 90.00 | 90.00 | -112422.404 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.023 | 12.567 | 17.208 | 90.00 | 90.00 | 90.00 | -1046.741 eV | 1.06% | 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.