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) | 7.567 | 7.721 | 9.307 | 81.21 | 76.59 | 71.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.326 | 7.637 | 9.293 | 77.22 | 81.61 | 68.41 | -337.949 eV | 1.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.402 | 7.428 | 8.660 | 82.13 | 78.19 | 70.49 | -28387.440 kJ/mol | 2.47% | Download CIF |
| UMA Best | P-1 (2) | 7.562 | 7.681 | 9.231 | 81.02 | 76.69 | 71.39 | -336.384 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.351 | 7.594 | 9.156 | 85.71 | 81.83 | 68.62 | -337.883 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.219 | 7.585 | 8.844 | 84.08 | 82.44 | 70.20 | -28387.391 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.317 | 7.777 | 9.080 | 83.56 | 80.98 | 70.53 | -336.343 eV | 1.78% | 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.