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) | 7.990 | 21.965 | 7.745 | 90.00 | 115.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.033 | 21.628 | 7.882 | 90.00 | 116.70 | 90.00 | -831.655 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.218 | 21.364 | 7.311 | 90.00 | 114.26 | 90.00 | -105754.094 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 8.055 | 22.054 | 7.813 | 90.00 | 115.99 | 90.00 | -828.844 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.721 | 21.606 | 8.396 | 90.00 | 117.74 | 90.00 | -831.654 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.080 | 21.499 | 7.445 | 90.00 | 114.17 | 90.00 | -105753.992 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.864 | 22.022 | 8.157 | 90.00 | 116.69 | 90.00 | -828.800 eV | 1.35% | 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.