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 | P-1 (2) | 7.790 | 8.267 | 11.182 | 72.08 | 78.73 | 67.21 | - | - | Download CIF |
| MACE | P-1 (2) | 7.659 | 7.671 | 11.344 | 78.40 | 73.84 | 71.96 | -419.668 eV | 3.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.806 | 8.061 | 10.905 | 70.44 | 79.17 | 65.36 | -57426.985 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 7.806 | 8.271 | 11.189 | 72.08 | 78.77 | 67.22 | -418.554 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.512 | 7.733 | 11.434 | 77.38 | 74.60 | 73.83 | -419.678 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.710 | 7.735 | 11.185 | 71.18 | 76.84 | 71.63 | -57427.000 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.838 | 7.897 | 11.292 | 78.13 | 73.31 | 72.12 | -418.482 eV | 2.53% | 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.