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 | P21/c (14) | 8.365 | 9.861 | 26.016 | 90.00 | 90.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.326 | 9.817 | 25.864 | 90.00 | 90.10 | 90.00 | -1473.720 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.333 | 9.837 | 25.887 | 90.00 | 90.48 | 90.00 | -166273.193 kJ/mol | 0.20% | Download CIF |
| UMA Best | P21/c (14) | 8.367 | 9.864 | 26.024 | 90.00 | 90.58 | 90.00 | -1467.655 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.129 | 9.889 | 26.035 | 90.00 | 92.76 | 90.00 | -1473.465 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.151 | 9.931 | 25.891 | 90.00 | 91.87 | 90.00 | -166273.135 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.260 | 9.942 | 26.221 | 90.00 | 91.88 | 90.00 | -1467.472 eV | 0.60% | 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.