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) | 7.971 | 13.502 | 14.475 | 90.00 | 123.23 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.971 | 13.502 | 14.475 | 90.00 | 123.23 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.812 | 13.478 | 13.985 | 90.00 | 122.13 | 90.00 | -109620.154 kJ/mol | 1.03% | Download CIF |
| UMA | P21/c (14) | 8.077 | 13.413 | 14.430 | 90.00 | 123.12 | 90.00 | -899.746 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.018 | 13.165 | 14.186 | 90.00 | 120.90 | 90.00 | -902.248 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.755 | 12.805 | 14.040 | 90.00 | 128.46 | 90.00 | -109620.266 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.575 | 12.807 | 14.464 | 90.00 | 122.75 | 90.00 | -899.257 eV | 2.18% | 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.