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 | Pc (7) | 4.426 | 11.310 | 13.477 | 90.00 | 103.95 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.411 | 11.319 | 13.227 | 90.00 | 100.79 | 90.00 | -451.474 eV | 0.67% | Download CIF |
| MACE-OFF | Pc (7) | 4.207 | 11.606 | 13.520 | 90.00 | 104.37 | 90.00 | -54810.201 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pc (7) | 4.427 | 11.316 | 13.490 | 90.00 | 103.95 | 90.00 | -450.073 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 5.483 | 9.459 | 12.867 | 90.00 | 99.11 | 90.00 | -451.509 eV | 7.91% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.189 | 9.583 | 13.212 | 90.00 | 98.63 | 90.00 | -54810.124 kJ/mol | 6.24% | Download CIF |
| GAFF+UMA | Pc (7) | 5.870 | 8.792 | 13.378 | 90.00 | 102.41 | 90.00 | -449.926 eV | 9.41% | 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.