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) | 11.406 | 9.367 | 18.016 | 90.00 | 127.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.665 | 9.409 | 18.046 | 90.00 | 129.52 | 90.00 | -1050.052 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.993 | 9.336 | 17.569 | 90.00 | 125.64 | 90.00 | -124499.954 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 11.344 | 9.390 | 17.954 | 90.00 | 126.80 | 90.00 | -1047.127 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.724 | 9.342 | 18.118 | 90.00 | 129.73 | 90.00 | -1050.042 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.028 | 9.186 | 17.658 | 90.00 | 125.82 | 90.00 | -124499.987 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.332 | 9.241 | 18.126 | 90.00 | 126.60 | 90.00 | -1047.053 eV | 0.48% | 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.