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) | 7.421 | 11.879 | 13.522 | 115.28 | 94.43 | 103.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.501 | 11.653 | 13.421 | 114.63 | 93.63 | 102.11 | -677.582 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 7.366 | 11.786 | 13.406 | 115.12 | 94.58 | 103.01 | -83032.330 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 7.426 | 11.886 | 13.531 | 115.28 | 94.42 | 103.45 | -674.879 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.511 | 11.598 | 13.358 | 114.24 | 93.16 | 101.04 | -677.599 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.195 | 11.841 | 13.532 | 115.86 | 93.64 | 103.01 | -83032.327 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.334 | 11.948 | 13.653 | 115.75 | 93.72 | 103.59 | -674.875 eV | 0.58% | 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.