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) | 10.455 | 11.479 | 16.623 | 78.40 | 73.92 | 70.70 | - | - | Download CIF |
| MACE | P-1 (2) | 10.746 | 11.773 | 15.433 | 80.07 | 76.29 | 67.56 | -1152.422 eV | 2.75% | Download CIF |
| MACE-OFF | P-1 (2) | 10.188 | 11.404 | 16.183 | 77.04 | 74.72 | 69.76 | -126593.835 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 10.452 | 11.472 | 16.614 | 78.39 | 73.94 | 70.68 | -1148.496 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.741 | 11.735 | 15.541 | 79.74 | 76.22 | 67.29 | -1152.421 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.198 | 11.345 | 16.206 | 77.39 | 74.60 | 69.32 | -126593.807 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.445 | 11.360 | 16.503 | 77.98 | 73.98 | 69.85 | -1148.354 eV | 0.43% | 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.