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) | 8.707 | 11.068 | 19.784 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.714 | 11.039 | 19.754 | 90.00 | 90.00 | 90.00 | -1263.964 eV | 0.08% | Download CIF |
| MACE-OFF | P212121 (19) | 8.286 | 10.824 | 19.801 | 90.00 | 90.00 | 90.00 | -151308.906 kJ/mol | 1.19% | Download CIF |
| UMA | P212121 (19) | 8.567 | 10.988 | 19.841 | 90.00 | 90.00 | 90.00 | -1260.159 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.652 | 10.833 | 20.735 | 90.00 | 90.00 | 90.00 | -1263.712 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.156 | 10.557 | 20.764 | 90.00 | 90.00 | 90.00 | -151308.423 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.377 | 10.899 | 20.767 | 90.00 | 90.00 | 90.00 | -1259.528 eV | 1.71% | 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.