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 | Aea2 (41) | 21.059 | 14.857 | 7.644 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 20.599 | 14.441 | 7.518 | 90.00 | 90.00 | 90.00 | -1464.790 eV | 1.10% | Download CIF |
| MACE-OFF | Aea2 (41) | 20.261 | 14.712 | 7.508 | 90.00 | 90.00 | 90.00 | -238104.748 kJ/mol | 1.09% | Download CIF |
| UMA Best | Aea2 (41) | 21.102 | 14.981 | 7.782 | 90.00 | 90.00 | 90.00 | -1458.774 eV | 0.48% | Download CIF |
| GAFF+MACE | Aea2 (41) | 20.455 | 14.594 | 7.414 | 90.00 | 90.00 | 90.00 | -1464.750 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 20.327 | 14.815 | 7.516 | 90.00 | 90.00 | 90.00 | -238104.602 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Aea2 (41) | 20.937 | 14.835 | 7.935 | 90.00 | 90.00 | 90.00 | -1458.586 eV | 0.75% | 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.