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) | 9.373 | 10.020 | 15.193 | 102.79 | 104.68 | 99.31 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.348 | 10.105 | 15.051 | 103.93 | 104.83 | 99.91 | -882.585 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 9.090 | 9.784 | 14.721 | 102.35 | 106.66 | 97.39 | -94722.618 kJ/mol | 1.81% | Download CIF |
| UMA | P-1 (2) | 9.289 | 9.919 | 14.964 | 102.42 | 105.95 | 98.49 | -879.034 eV | 0.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.016 | 10.254 | 13.993 | 103.94 | 102.98 | 104.35 | -882.885 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.462 | 9.713 | 14.120 | 101.31 | 102.69 | 101.02 | -94722.654 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.667 | 9.854 | 14.385 | 101.33 | 102.44 | 101.80 | -878.962 eV | 2.26% | 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.