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 (4) | 10.550 | 7.811 | 14.356 | 90.00 | 100.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.691 | 7.773 | 14.086 | 90.00 | 100.07 | 90.00 | -761.122 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 10.480 | 7.760 | 14.197 | 90.00 | 100.06 | 90.00 | -75126.038 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21 (4) | 10.555 | 7.816 | 14.364 | 90.00 | 100.40 | 90.00 | -757.966 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.871 | 7.102 | 13.713 | 90.00 | 97.76 | 90.00 | -760.939 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.775 | 7.771 | 13.227 | 90.00 | 102.90 | 90.00 | -75126.043 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21 (4) | 10.910 | 7.963 | 13.379 | 90.00 | 103.32 | 90.00 | -757.933 eV | 2.30% | 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.