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) | 8.430 | 6.186 | 25.905 | 90.00 | 107.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.002 | 6.104 | 26.355 | 90.00 | 104.00 | 90.00 | -870.951 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.269 | 6.152 | 26.036 | 90.00 | 107.58 | 90.00 | -119417.692 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 8.376 | 6.149 | 25.921 | 90.00 | 107.45 | 90.00 | -867.593 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.055 | 6.076 | 26.272 | 90.00 | 104.54 | 90.00 | -870.950 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.306 | 6.175 | 26.102 | 90.00 | 108.34 | 90.00 | -119417.708 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.311 | 6.182 | 26.058 | 90.00 | 107.14 | 90.00 | -867.604 eV | 0.38% | 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.