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 | P-1 (2) | 6.685 | 13.236 | 14.876 | 93.68 | 98.11 | 90.36 | - | - | Download CIF |
| MACE | P-1 (2) | 6.784 | 13.009 | 14.791 | 86.46 | 77.04 | 88.79 | -907.283 eV | 3.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.445 | 13.149 | 14.493 | 93.52 | 98.35 | 90.52 | -103425.683 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 6.688 | 13.242 | 14.813 | 93.59 | 98.97 | 90.57 | -905.564 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.789 | 13.021 | 14.707 | 85.18 | 77.45 | 87.27 | -907.281 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.514 | 13.277 | 14.197 | 93.95 | 97.07 | 92.06 | -103425.681 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.793 | 13.500 | 14.396 | 94.35 | 97.54 | 92.17 | -905.438 eV | 1.42% | 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.