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) | 11.483 | 12.804 | 17.557 | 103.94 | 103.84 | 98.17 | - | - | Download CIF |
| MACE | P-1 (2) | 11.381 | 12.761 | 17.461 | 103.88 | 103.78 | 98.45 | -1615.092 eV | 0.33% | Download CIF |
| MACE-OFF | P-1 (2) | 11.183 | 12.623 | 17.157 | 104.70 | 103.41 | 98.16 | -137547.523 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 11.485 | 12.807 | 17.560 | 103.94 | 103.83 | 98.17 | -1609.344 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.297 | 12.676 | 17.749 | 104.32 | 105.02 | 98.58 | -1614.910 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.197 | 12.610 | 17.437 | 104.95 | 104.34 | 98.94 | -137547.377 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.417 | 12.743 | 17.651 | 104.72 | 104.76 | 98.23 | -1609.241 eV | 0.43% | 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.