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) | 3.931 | 6.672 | 19.338 | 86.09 | 86.05 | 87.69 | - | - | Download CIF |
| MACE | P-1 (2) | 4.022 | 6.540 | 18.636 | 87.14 | 85.72 | 89.74 | -324.799 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 3.881 | 6.599 | 19.062 | 95.71 | 91.65 | 93.07 | -39984.713 kJ/mol | 2.54% | Download CIF |
| UMA Best | P-1 (2) | 3.987 | 6.717 | 19.592 | 85.85 | 85.92 | 88.28 | -323.110 eV | 0.66% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.081 | 6.495 | 18.499 | 85.75 | 87.64 | 89.34 | -324.792 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.906 | 6.588 | 19.044 | 97.10 | 94.19 | 93.19 | -39984.701 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.054 | 6.708 | 19.459 | 84.06 | 89.37 | 88.05 | -323.094 eV | 1.24% | 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.