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/m (11) | 6.237 | 9.401 | 9.332 | 90.00 | 98.11 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 6.194 | 8.971 | 9.460 | 90.00 | 101.16 | 90.00 | -382.280 eV | 1.39% | Download CIF |
| MACE-OFF | P21/m (11) | 6.119 | 8.730 | 9.158 | 90.00 | 98.73 | 90.00 | -31455.899 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/m (11) | 6.185 | 9.307 | 9.291 | 90.00 | 98.12 | 90.00 | -382.012 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/m (11) | 6.174 | 8.656 | 9.465 | 90.00 | 93.11 | 90.00 | -381.963 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 6.125 | 8.538 | 9.321 | 90.00 | 92.85 | 90.00 | -31455.876 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/m (11) | 6.194 | 8.841 | 9.390 | 90.00 | 92.68 | 90.00 | -382.002 eV | 1.71% | 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.