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 | P1 (1) | 10.152 | 12.510 | 12.604 | 92.42 | 102.86 | 112.67 | - | - | Download CIF |
| MACE | P1 (1) | 10.186 | 12.197 | 12.210 | 92.59 | 113.78 | 102.63 | -910.930 eV | 2.95% | Download CIF |
| MACE-OFF | P1 (1) | 9.986 | 12.280 | 12.384 | 93.22 | 112.35 | 102.79 | -92654.273 kJ/mol | 2.74% | Download CIF |
| UMA Best | P1 (1) | 10.158 | 12.512 | 12.603 | 92.42 | 102.85 | 112.68 | -909.202 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 9.942 | 12.107 | 12.382 | 92.81 | 113.58 | 100.87 | -910.697 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.934 | 12.028 | 12.680 | 78.17 | 66.96 | 79.23 | -92654.229 kJ/mol | 8.84% | Download CIF |
| GAFF+UMA | P1 (1) | 10.009 | 12.178 | 12.702 | 92.82 | 113.13 | 100.83 | -909.077 eV | 2.89% | 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.