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 | P212121 (19) | 5.136 | 7.918 | 23.183 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.334 | 7.898 | 23.258 | 90.00 | 90.00 | 90.00 | -671.751 eV | 0.74% | Download CIF |
| MACE-OFF | P212121 (19) | 5.207 | 7.825 | 23.056 | 90.00 | 90.00 | 90.00 | -97063.570 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 5.166 | 7.964 | 23.312 | 90.00 | 90.00 | 90.00 | -669.816 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.460 | 7.976 | 22.476 | 90.00 | 90.00 | 90.00 | -671.743 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.469 | 7.899 | 21.645 | 90.00 | 90.00 | 90.00 | -97063.617 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.339 | 7.939 | 22.628 | 90.00 | 90.00 | 90.00 | -669.801 eV | 1.10% | 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.