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) | 18.789 | 10.542 | 11.694 | 90.00 | 91.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.289 | 10.316 | 11.825 | 90.00 | 91.09 | 90.00 | -1528.544 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 18.377 | 10.536 | 11.527 | 90.00 | 93.21 | 90.00 | -198637.753 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 18.815 | 10.600 | 11.806 | 90.00 | 91.85 | 90.00 | -1516.467 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.171 | 10.287 | 11.938 | 90.00 | 91.17 | 90.00 | -1528.565 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.374 | 10.467 | 11.659 | 90.00 | 92.54 | 90.00 | -198637.684 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.586 | 10.628 | 11.890 | 90.00 | 92.38 | 90.00 | -1516.344 eV | 0.64% | 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.