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) | 7.969 | 9.570 | 17.687 | 91.10 | 98.63 | 106.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.279 | 9.509 | 17.891 | 92.98 | 98.21 | 108.86 | -852.792 eV | 2.19% | Download CIF |
| MACE-OFF | P-1 (2) | 7.670 | 9.522 | 16.947 | 91.17 | 97.43 | 107.96 | -88480.920 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 7.855 | 9.544 | 17.484 | 91.29 | 97.69 | 107.48 | -848.203 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.843 | 9.407 | 17.455 | 94.34 | 97.16 | 107.90 | -852.617 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.787 | 9.469 | 16.973 | 93.63 | 96.77 | 108.05 | -88480.791 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.944 | 9.499 | 17.392 | 92.82 | 96.34 | 106.92 | -848.006 eV | 0.89% | 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.