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) | 15.098 | 3.922 | 16.445 | 90.00 | 116.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.810 | 4.145 | 16.214 | 90.00 | 116.61 | 90.00 | -573.225 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 14.621 | 3.882 | 16.397 | 90.00 | 114.65 | 90.00 | -88347.973 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 15.179 | 3.969 | 16.395 | 90.00 | 116.43 | 90.00 | -568.925 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.391 | 4.007 | 16.608 | 90.00 | 112.66 | 90.00 | -572.963 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.554 | 3.470 | 18.500 | 90.00 | 124.22 | 90.00 | -88348.032 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.084 | 3.933 | 16.429 | 90.00 | 117.64 | 90.00 | -568.733 eV | 1.25% | 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.