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) | 6.677 | 7.348 | 13.025 | 81.13 | 83.18 | 84.51 | - | - | Download CIF |
| MACE | P-1 (2) | 6.532 | 7.276 | 12.693 | 81.71 | 82.55 | 84.96 | -435.372 eV | 1.10% | Download CIF |
| MACE-OFF | P-1 (2) | 6.508 | 7.316 | 12.544 | 79.53 | 82.42 | 83.17 | -48913.073 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 6.651 | 7.347 | 13.028 | 81.09 | 83.20 | 84.42 | -432.542 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.555 | 7.175 | 12.744 | 82.43 | 81.67 | 86.13 | -435.375 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.529 | 7.275 | 12.518 | 79.54 | 82.29 | 82.83 | -48913.071 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.696 | 7.106 | 13.025 | 81.29 | 81.90 | 83.99 | -432.507 eV | 0.78% | 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.