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) | 12.877 | 14.316 | 7.596 | 90.00 | 102.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.564 | 14.004 | 7.472 | 90.00 | 103.03 | 90.00 | -910.742 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 12.777 | 14.175 | 7.407 | 90.00 | 103.95 | 90.00 | -103849.200 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 12.851 | 14.328 | 7.597 | 90.00 | 102.93 | 90.00 | -907.703 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.557 | 14.065 | 7.339 | 90.00 | 103.81 | 90.00 | -910.724 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.699 | 14.147 | 7.341 | 90.00 | 104.09 | 90.00 | -103849.030 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.794 | 14.307 | 7.477 | 90.00 | 102.82 | 90.00 | -907.255 eV | 0.39% | 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.