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) | 7.889 | 14.335 | 10.117 | 90.00 | 110.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.534 | 13.759 | 10.235 | 90.00 | 111.07 | 90.00 | -737.656 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.895 | 13.932 | 9.969 | 90.00 | 111.98 | 90.00 | -80777.439 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 14.320 | 10.108 | 90.00 | 110.90 | 90.00 | -734.917 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.781 | 13.325 | 11.122 | 90.00 | 116.60 | 90.00 | -737.699 eV | 3.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.735 | 14.084 | 10.027 | 90.00 | 111.93 | 90.00 | -80777.435 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.766 | 14.342 | 10.192 | 90.00 | 111.58 | 90.00 | -734.879 eV | 0.46% | 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.