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) | 17.050 | 13.740 | 8.637 | 90.00 | 100.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.168 | 13.026 | 9.152 | 90.00 | 100.18 | 90.00 | -1377.012 eV | 2.73% | Download CIF |
| MACE-OFF | P21/c (14) | 16.810 | 13.846 | 8.304 | 90.00 | 99.52 | 90.00 | -145479.484 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 17.059 | 13.745 | 8.639 | 90.00 | 100.11 | 90.00 | -1369.716 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.170 | 13.046 | 9.139 | 90.00 | 100.25 | 90.00 | -1377.009 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.854 | 14.053 | 8.152 | 90.00 | 98.34 | 90.00 | -145479.406 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.062 | 14.015 | 8.427 | 90.00 | 99.00 | 90.00 | -1369.529 eV | 0.85% | 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.