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 (4) | 7.245 | 9.382 | 10.918 | 90.00 | 90.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.289 | 9.300 | 10.837 | 90.00 | 90.38 | 90.00 | -492.480 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 7.152 | 9.225 | 10.757 | 90.00 | 90.81 | 90.00 | -63049.019 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 7.285 | 9.426 | 10.936 | 90.00 | 90.53 | 90.00 | -490.192 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 7.392 | 9.243 | 10.801 | 90.00 | 90.73 | 90.00 | -492.487 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.146 | 9.261 | 10.732 | 90.00 | 92.29 | 90.00 | -63049.011 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.301 | 9.486 | 10.887 | 90.00 | 92.10 | 90.00 | -490.179 eV | 0.51% | 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.