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 | 5.874 | 21.988 | 90.00 | 99.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.943 | 5.820 | 21.846 | 90.00 | 104.71 | 90.00 | -1105.653 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 12.565 | 5.845 | 21.027 | 90.00 | 98.79 | 90.00 | -134134.154 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 12.870 | 5.861 | 21.935 | 90.00 | 99.10 | 90.00 | -1105.713 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.968 | 5.757 | 22.097 | 90.00 | 105.35 | 90.00 | -1105.646 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.545 | 5.822 | 21.105 | 90.00 | 99.05 | 90.00 | -134134.151 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.886 | 5.717 | 22.300 | 90.00 | 100.00 | 90.00 | -1105.637 eV | 0.78% | 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.