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 | P21/c (14) | 19.600 | 7.028 | 14.840 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.917 | 7.155 | 14.761 | 90.00 | 91.77 | 90.00 | -1375.818 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 18.864 | 6.988 | 14.342 | 90.00 | 92.41 | 90.00 | -145479.832 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 19.608 | 7.029 | 14.844 | 90.00 | 90.89 | 90.00 | -1370.933 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.993 | 7.155 | 14.747 | 90.00 | 92.27 | 90.00 | -1375.808 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.285 | 6.974 | 14.349 | 90.00 | 90.85 | 90.00 | -145479.642 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.523 | 7.104 | 14.525 | 90.00 | 90.17 | 90.00 | -1370.850 eV | 0.67% | 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.