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) | 13.122 | 12.993 | 7.922 | 90.00 | 103.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.236 | 13.303 | 7.401 | 90.00 | 103.51 | 90.00 | -841.181 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 13.067 | 12.834 | 7.809 | 90.00 | 103.41 | 90.00 | -111643.892 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 13.095 | 12.977 | 7.984 | 90.00 | 103.83 | 90.00 | -838.465 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.243 | 13.311 | 7.404 | 90.00 | 103.75 | 90.00 | -841.176 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.952 | 12.305 | 8.135 | 90.00 | 103.21 | 90.00 | -111643.789 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.038 | 12.487 | 8.205 | 90.00 | 102.81 | 90.00 | -838.214 eV | 1.43% | 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.