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) | 9.119 | 13.211 | 16.850 | 90.00 | 110.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.059 | 13.023 | 16.588 | 90.00 | 110.49 | 90.00 | -1278.569 eV | 0.65% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.026 | 13.189 | 16.779 | 90.00 | 112.12 | 90.00 | -177442.448 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 9.198 | 13.303 | 16.985 | 90.00 | 111.05 | 90.00 | -1271.651 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.092 | 12.827 | 16.645 | 90.00 | 110.07 | 90.00 | -1278.579 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.048 | 12.990 | 16.840 | 90.00 | 112.06 | 90.00 | -177442.424 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.232 | 13.100 | 17.316 | 90.00 | 110.74 | 90.00 | -1271.614 eV | 0.83% | 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.