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 (4) | 11.254 | 7.455 | 11.404 | 90.00 | 105.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.982 | 7.399 | 11.297 | 90.00 | 106.25 | 90.00 | -618.025 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 11.119 | 7.245 | 11.123 | 90.00 | 105.38 | 90.00 | -61691.588 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 11.263 | 7.459 | 11.409 | 90.00 | 105.27 | 90.00 | -614.631 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.354 | 6.950 | 11.883 | 90.00 | 109.74 | 90.00 | -617.786 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.335 | 7.005 | 11.397 | 90.00 | 107.51 | 90.00 | -61691.557 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.574 | 7.169 | 11.610 | 90.00 | 107.45 | 90.00 | -614.601 eV | 1.62% | 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.