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 | P212121 (19) | 6.582 | 7.606 | 42.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.470 | 7.482 | 41.298 | 90.00 | 90.00 | 90.00 | -1360.910 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 6.487 | 7.469 | 41.012 | 90.00 | 90.00 | 90.00 | -148073.537 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 6.584 | 7.608 | 42.157 | 90.00 | 90.00 | 90.00 | -1355.754 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.458 | 7.453 | 40.652 | 90.00 | 90.00 | 90.00 | -1361.033 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.421 | 7.474 | 41.373 | 90.00 | 90.00 | 90.00 | -148073.384 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.559 | 7.618 | 41.940 | 90.00 | 90.00 | 90.00 | -1355.586 eV | 0.17% | 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.