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 | C2/c (15) | 19.864 | 13.898 | 12.413 | 90.00 | 102.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.446 | 13.612 | 12.502 | 90.00 | 102.67 | 90.00 | -2181.800 eV | 0.83% | Download CIF |
| MACE-OFF | C2/c (15) | 19.423 | 13.516 | 12.260 | 90.00 | 102.28 | 90.00 | -237371.861 kJ/mol | 1.05% | Download CIF |
| UMA Best | C2/c (15) | 19.849 | 13.882 | 12.408 | 90.00 | 102.47 | 90.00 | -2174.874 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.692 | 13.347 | 12.580 | 90.00 | 102.83 | 90.00 | -2181.821 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.724 | 13.224 | 12.304 | 90.00 | 102.94 | 90.00 | -237371.832 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.305 | 13.355 | 12.410 | 90.00 | 104.20 | 90.00 | -2174.638 eV | 1.18% | 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.