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) | 7.710 | 8.227 | 8.651 | 87.14 | 64.73 | 66.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.665 | 8.291 | 8.334 | 89.76 | 63.42 | 70.52 | -279.888 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.945 | 8.243 | 8.474 | 84.70 | 62.19 | 66.75 | -48200.962 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 7.732 | 8.251 | 8.682 | 87.10 | 64.71 | 66.40 | -278.856 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.665 | 8.263 | 8.328 | 91.85 | 116.71 | 106.41 | -279.895 eV | 9.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.809 | 8.257 | 8.522 | 78.72 | 63.78 | 62.12 | -48200.928 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.774 | 8.345 | 8.702 | 81.96 | 64.62 | 62.94 | -278.801 eV | 1.29% | 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.