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) | 7.476 | 8.128 | 9.841 | 107.38 | 101.01 | 94.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.532 | 8.094 | 9.683 | 106.97 | 104.44 | 97.61 | -383.775 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.420 | 8.069 | 9.767 | 107.26 | 101.19 | 93.91 | -47359.017 kJ/mol | 0.41% | Download CIF |
| UMA Best | P-1 (2) | 7.491 | 8.144 | 9.864 | 107.32 | 100.96 | 93.99 | -382.523 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.522 | 8.243 | 9.655 | 106.29 | 102.10 | 102.66 | -383.755 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.427 | 8.042 | 9.656 | 106.26 | 102.94 | 93.97 | -47359.032 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.599 | 8.063 | 9.827 | 106.45 | 101.62 | 94.24 | -382.509 eV | 0.60% | 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.