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) | 6.678 | 9.958 | 13.912 | 103.27 | 101.44 | 104.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.804 | 9.865 | 13.427 | 101.08 | 101.45 | 108.31 | -566.390 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 6.480 | 9.938 | 13.805 | 102.80 | 102.15 | 104.91 | -81625.000 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 6.695 | 10.032 | 13.937 | 103.33 | 100.57 | 104.55 | -563.361 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.047 | 9.855 | 13.391 | 104.11 | 99.49 | 108.62 | -566.144 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.832 | 9.814 | 13.169 | 103.82 | 99.47 | 107.85 | -81624.753 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.180 | 9.970 | 13.618 | 103.27 | 102.62 | 107.96 | -563.143 eV | 2.07% | 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.