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) | 7.256 | 7.402 | 15.599 | 88.92 | 85.40 | 62.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.162 | 7.190 | 15.601 | 84.90 | 88.25 | 61.43 | -497.098 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.056 | 7.152 | 15.135 | 90.15 | 93.73 | 117.87 | -55216.450 kJ/mol | 7.55% | Download CIF |
| UMA Best | P-1 (2) | 7.244 | 7.379 | 15.563 | 89.03 | 85.53 | 62.39 | -494.372 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.512 | 6.830 | 16.834 | 86.69 | 79.20 | 83.28 | -496.934 eV | 7.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.206 | 6.669 | 16.862 | 88.19 | 79.79 | 82.33 | -55216.365 kJ/mol | 7.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.396 | 6.882 | 17.387 | 90.15 | 99.54 | 98.04 | -494.124 eV | 9.79% | 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.