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) | 9.011 | 11.636 | 10.502 | 90.00 | 124.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.919 | 11.489 | 10.259 | 90.00 | 124.58 | 90.00 | -604.079 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.979 | 11.293 | 10.439 | 90.00 | 124.72 | 90.00 | -69927.783 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 9.046 | 11.725 | 10.552 | 90.00 | 124.79 | 90.00 | -600.875 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.914 | 11.640 | 10.102 | 90.00 | 124.22 | 90.00 | -604.052 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.945 | 11.402 | 10.306 | 90.00 | 124.28 | 90.00 | -69927.755 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.975 | 11.881 | 10.326 | 90.00 | 124.23 | 90.00 | -600.835 eV | 0.75% | 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.