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) | 8.561 | 21.054 | 10.972 | 90.00 | 110.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.554 | 20.843 | 10.973 | 90.00 | 110.86 | 90.00 | -1264.139 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 8.458 | 20.866 | 10.724 | 90.00 | 112.07 | 90.00 | -137322.704 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 8.564 | 21.071 | 10.977 | 90.00 | 110.96 | 90.00 | -1259.568 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.545 | 20.490 | 11.169 | 90.00 | 112.35 | 90.00 | -1264.196 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.449 | 21.179 | 10.957 | 90.00 | 116.01 | 90.00 | -137322.664 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.569 | 21.403 | 11.228 | 90.00 | 115.42 | 90.00 | -1259.467 eV | 1.09% | 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.