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 | Pba2 (32) | 11.377 | 12.213 | 11.943 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pba2 (32) | 10.433 | 12.446 | 14.744 | 90.00 | 90.00 | 90.00 | -1006.863 eV | 5.61% | Download CIF |
| MACE-OFF | Pba2 (32) | 11.166 | 12.093 | 11.834 | 90.00 | 90.00 | 90.00 | -167958.373 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pba2 (32) | 11.413 | 12.277 | 12.100 | 90.00 | 90.00 | 90.00 | -1003.602 eV | 0.36% | Download CIF |
| GAFF+MACE | Pc (7) | 14.694 | 12.374 | 10.447 | 90.00 | 90.11 | 90.00 | -1006.854 eV | 7.18% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 12.172 | 10.890 | 12.126 | 90.00 | 90.00 | 90.00 | -167958.367 kJ/mol | 3.23% | Download CIF |
| GAFF+UMA | Pc (7) | 12.923 | 10.826 | 12.102 | 90.00 | 90.00 | 90.00 | -1003.497 eV | 4.38% | 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.