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) | 9.405 | 10.839 | 14.591 | 70.14 | 73.79 | 89.67 | - | - | Download CIF |
| MACE | P-1 (2) | 9.445 | 10.849 | 14.274 | 110.14 | 105.38 | 90.82 | -925.418 eV | 7.18% | Download CIF |
| MACE-OFF | P-1 (2) | 9.154 | 10.734 | 14.503 | 69.89 | 73.73 | 88.35 | -99159.254 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 9.413 | 10.857 | 14.597 | 70.24 | 73.82 | 89.67 | -923.471 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.483 | 10.817 | 14.214 | 111.87 | 103.87 | 90.88 | -925.440 eV | 7.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.258 | 10.619 | 14.366 | 111.56 | 103.90 | 91.34 | -99159.260 kJ/mol | 7.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.568 | 10.776 | 14.559 | 68.84 | 74.90 | 89.60 | -923.379 eV | 0.65% | 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.