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) | 8.809 | 9.181 | 16.461 | 90.00 | 108.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.099 | 8.999 | 16.703 | 90.00 | 111.04 | 90.00 | -818.938 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.565 | 9.190 | 16.209 | 90.00 | 107.82 | 90.00 | -95390.154 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 8.816 | 9.218 | 16.543 | 90.00 | 108.45 | 90.00 | -816.659 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.075 | 8.998 | 16.685 | 90.00 | 110.82 | 90.00 | -818.925 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.570 | 9.190 | 16.206 | 90.00 | 107.80 | 90.00 | -95390.153 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.899 | 9.271 | 16.523 | 90.00 | 107.98 | 90.00 | -816.618 eV | 0.45% | 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.