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) | 7.841 | 10.921 | 11.402 | 62.48 | 73.84 | 79.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.535 | 11.102 | 11.223 | 61.13 | 75.32 | 78.33 | -541.944 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.639 | 10.882 | 11.304 | 62.42 | 70.76 | 78.29 | -59129.737 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 7.820 | 10.921 | 11.400 | 62.58 | 73.82 | 79.76 | -540.836 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.391 | 11.055 | 11.427 | 117.38 | 94.07 | 102.78 | -541.916 eV | 10.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.691 | 10.906 | 11.250 | 108.52 | 109.46 | 101.75 | -59129.737 kJ/mol | 10.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.735 | 11.025 | 11.579 | 61.86 | 71.15 | 80.19 | -540.773 eV | 1.00% | 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.