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) | 7.357 | 12.350 | 9.692 | 90.00 | 114.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.825 | 11.224 | 10.151 | 90.00 | 121.89 | 90.00 | -539.478 eV | 4.02% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.349 | 12.293 | 9.693 | 90.00 | 113.64 | 90.00 | -67932.541 kJ/mol | 0.21% | Download CIF |
| UMA | P21/c (14) | 7.492 | 12.429 | 9.837 | 90.00 | 115.03 | 90.00 | -536.732 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.828 | 11.284 | 10.196 | 90.00 | 122.06 | 90.00 | -539.467 eV | 4.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.556 | 11.940 | 9.764 | 90.00 | 114.66 | 90.00 | -67932.400 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.703 | 11.901 | 10.158 | 90.00 | 116.78 | 90.00 | -536.608 eV | 2.37% | 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.