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) | 5.703 | 14.402 | 14.501 | 117.42 | 93.66 | 90.85 | - | - | Download CIF |
| MACE | P-1 (2) | 5.525 | 13.892 | 14.326 | 62.58 | 86.17 | 88.58 | -679.549 eV | 7.30% | Download CIF |
| MACE-OFF | P-1 (2) | 5.400 | 14.054 | 14.267 | 117.79 | 91.88 | 90.33 | -72028.298 kJ/mol | 1.80% | Download CIF |
| UMA Best | P-1 (2) | 5.652 | 14.293 | 14.453 | 117.46 | 93.42 | 90.62 | -676.568 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.448 | 14.023 | 14.353 | 62.42 | 87.16 | 88.02 | -679.555 eV | 7.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.392 | 14.098 | 14.201 | 117.61 | 91.78 | 90.17 | -72028.293 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.562 | 14.267 | 14.401 | 117.27 | 90.37 | 92.17 | -676.547 eV | 1.12% | 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.