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 | P1 (1) | 9.118 | 9.466 | 13.098 | 73.99 | 70.65 | 67.25 | - | - | Download CIF |
| MACE | P1 (1) | 9.001 | 9.462 | 12.882 | 73.92 | 70.34 | 66.93 | -630.090 eV | 0.56% | Download CIF |
| MACE-OFF | P1 (1) | 8.965 | 9.327 | 12.893 | 74.08 | 70.73 | 67.36 | -66651.260 kJ/mol | 0.81% | Download CIF |
| UMA Best | P1 (1) | 9.083 | 9.444 | 13.062 | 73.96 | 70.58 | 67.32 | -626.811 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 8.858 | 9.489 | 12.906 | 75.45 | 71.51 | 67.81 | -630.023 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.777 | 9.250 | 12.910 | 75.59 | 72.37 | 69.16 | -66651.198 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P1 (1) | 8.929 | 9.307 | 13.083 | 75.59 | 71.81 | 69.08 | -626.748 eV | 1.07% | 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.