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) | 12.311 | 12.348 | 19.863 | 90.00 | 104.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.112 | 12.526 | 20.149 | 90.00 | 105.83 | 90.00 | -2067.369 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 12.094 | 12.263 | 19.593 | 90.00 | 104.48 | 90.00 | -238982.063 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 12.356 | 12.414 | 19.970 | 90.00 | 104.76 | 90.00 | -2059.540 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.244 | 12.563 | 20.071 | 90.00 | 105.12 | 90.00 | -2066.345 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.148 | 12.482 | 19.690 | 90.00 | 104.75 | 90.00 | -238981.872 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.323 | 12.571 | 20.003 | 90.00 | 104.86 | 90.00 | -2059.423 eV | 0.44% | 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.