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 | C2/c (15) | 15.608 | 6.256 | 24.224 | 90.00 | 92.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.715 | 5.932 | 23.886 | 90.00 | 94.09 | 90.00 | -1516.270 eV | 2.20% | Download CIF |
| MACE-OFF | C2/c (15) | 14.950 | 6.132 | 24.204 | 90.00 | 91.90 | 90.00 | -234789.292 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 15.772 | 6.347 | 24.439 | 90.00 | 92.80 | 90.00 | -1498.380 eV | 0.59% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.929 | 5.952 | 23.557 | 90.00 | 94.14 | 90.00 | -1516.032 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.013 | 6.154 | 24.130 | 90.00 | 91.80 | 90.00 | -234789.263 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.727 | 6.422 | 24.367 | 90.00 | 92.61 | 90.00 | -1498.334 eV | 0.68% | 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.