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) | 14.210 | 10.660 | 18.417 | 90.00 | 127.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.277 | 10.726 | 18.101 | 90.00 | 129.31 | 90.00 | -1464.869 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 14.028 | 10.515 | 17.557 | 90.00 | 126.06 | 90.00 | -165841.984 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 14.233 | 10.676 | 18.440 | 90.00 | 127.96 | 90.00 | -1458.462 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.109 | 10.513 | 16.795 | 90.00 | 121.37 | 90.00 | -1465.120 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.265 | 9.921 | 17.582 | 90.00 | 123.99 | 90.00 | -165842.009 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.375 | 10.177 | 17.857 | 90.00 | 120.78 | 90.00 | -1458.073 eV | 2.12% | 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.