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) | 9.636 | 11.330 | 14.015 | 78.08 | 81.66 | 68.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.635 | 11.317 | 14.020 | 78.05 | 81.59 | 68.55 | -945.288 eV | 0.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.510 | 10.876 | 13.463 | 79.32 | 79.96 | 69.48 | -104108.989 kJ/mol | 1.90% | Download CIF |
| UMA Best | P-1 (2) | 9.640 | 11.336 | 14.023 | 78.10 | 81.62 | 68.51 | -942.929 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.818 | 11.107 | 13.655 | 79.54 | 81.68 | 69.57 | -945.056 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.709 | 11.057 | 13.246 | 81.10 | 79.92 | 67.49 | -104108.768 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.816 | 11.275 | 13.551 | 80.18 | 80.97 | 68.22 | -942.802 eV | 1.23% | 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.