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) | 10.724 | 10.795 | 7.437 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pba2 (32) | 10.118 | 10.131 | 7.195 | 90.00 | 90.00 | 90.00 | -576.409 eV | 2.51% | Download CIF |
| MACE-OFF | Pba2 (32) | 9.786 | 10.248 | 7.237 | 90.00 | 90.00 | 90.00 | -66334.917 kJ/mol | 2.75% | Download CIF |
| UMA Best | Pba2 (32) | 10.688 | 10.912 | 7.434 | 90.00 | 90.00 | 90.00 | -570.265 eV | 0.24% | Download CIF |
| GAFF+MACE | Pba2 (32) | 10.041 | 10.079 | 7.287 | 90.00 | 90.00 | 90.00 | -576.386 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.282 | 9.984 | 10.003 | 90.00 | 90.00 | 90.00 | -66334.679 kJ/mol | 12.35% | Download CIF |
| GAFF+UMA | Pc (7) | 7.335 | 10.730 | 10.731 | 90.00 | 90.00 | 90.00 | -570.327 eV | 12.75% | 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.