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) | 13.986 | 7.527 | 15.414 | 90.00 | 104.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.586 | 7.448 | 14.961 | 90.00 | 106.09 | 90.00 | -1062.578 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.904 | 7.298 | 15.035 | 90.00 | 103.98 | 90.00 | -144932.685 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 13.995 | 7.533 | 15.424 | 90.00 | 104.86 | 90.00 | -1058.089 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.458 | 7.494 | 14.786 | 90.00 | 104.97 | 90.00 | -1062.585 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.898 | 7.276 | 15.032 | 90.00 | 103.92 | 90.00 | -144932.688 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 13.903 | 7.520 | 15.464 | 90.00 | 104.08 | 90.00 | -1058.045 eV | 0.24% | 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.