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) | 8.661 | 9.955 | 15.112 | 90.00 | 111.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.021 | 9.573 | 15.666 | 90.00 | 109.89 | 90.00 | -666.744 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 8.587 | 9.764 | 14.767 | 90.00 | 113.16 | 90.00 | -119136.368 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.683 | 9.950 | 15.062 | 90.00 | 111.45 | 90.00 | -802.987 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.894 | 9.317 | 15.152 | 90.00 | 109.37 | 90.00 | -805.969 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.639 | 9.980 | 14.976 | 90.00 | 112.48 | 90.00 | -119572.693 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.695 | 9.955 | 15.029 | 90.00 | 111.24 | 90.00 | -802.947 eV | 0.18% | 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.