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) | 5.882 | 14.224 | 31.090 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.543 | 13.981 | 31.130 | 90.00 | 90.00 | 90.00 | -1655.409 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 5.538 | 14.001 | 29.909 | 90.00 | 90.00 | 90.00 | -163046.868 kJ/mol | 1.87% | Download CIF |
| UMA Best | P212121 (19) | 5.797 | 14.252 | 30.874 | 90.00 | 90.00 | 90.00 | -1651.952 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.444 | 14.072 | 31.565 | 90.00 | 90.00 | 90.00 | -1654.985 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.474 | 14.095 | 30.680 | 90.00 | 90.00 | 90.00 | -163046.602 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.602 | 14.167 | 31.105 | 90.00 | 90.00 | 90.00 | -1651.937 eV | 0.87% | 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.