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 | P-1 (2) | 9.316 | 10.659 | 13.533 | 101.13 | 104.67 | 99.78 | - | - | Download CIF |
| MACE | P-1 (2) | 9.383 | 10.793 | 13.391 | 100.20 | 104.74 | 103.79 | -872.862 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.115 | 10.462 | 13.349 | 100.81 | 104.16 | 99.58 | -93499.732 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 9.292 | 10.685 | 13.513 | 100.80 | 104.62 | 100.22 | -869.593 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.524 | 10.862 | 13.280 | 99.03 | 105.46 | 106.24 | -872.889 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.361 | 10.525 | 13.174 | 98.78 | 104.54 | 104.23 | -93499.617 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.566 | 10.751 | 13.240 | 98.14 | 104.74 | 105.12 | -869.448 eV | 1.73% | 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.