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) | 8.669 | 12.327 | 18.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.311 | 12.036 | 18.677 | 90.00 | 90.00 | 90.00 | -1304.610 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 8.550 | 12.115 | 18.150 | 90.00 | 90.00 | 90.00 | -133411.547 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 8.671 | 12.331 | 18.418 | 90.00 | 90.00 | 90.00 | -1299.575 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.358 | 12.659 | 17.987 | 90.00 | 90.00 | 90.00 | -1304.032 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.488 | 12.535 | 17.962 | 90.00 | 90.00 | 90.00 | -133411.411 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.597 | 12.806 | 18.031 | 90.00 | 90.00 | 90.00 | -1299.451 eV | 1.13% | 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.