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) | 11.223 | 7.051 | 24.849 | 90.00 | 115.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.927 | 6.873 | 24.186 | 90.00 | 116.70 | 90.00 | -1139.449 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 10.660 | 6.834 | 24.251 | 90.00 | 115.44 | 90.00 | -118969.296 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 11.134 | 7.038 | 24.831 | 90.00 | 116.07 | 90.00 | -1131.582 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.862 | 6.814 | 23.976 | 90.00 | 114.06 | 90.00 | -1138.991 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.604 | 6.826 | 24.332 | 90.00 | 115.57 | 90.00 | -118969.279 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.011 | 6.956 | 24.393 | 90.00 | 115.13 | 90.00 | -1131.534 eV | 0.91% | 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.