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) | 9.738 | 11.472 | 15.671 | 80.15 | 80.41 | 65.72 | - | - | Download CIF |
| MACE | P-1 (2) | 9.620 | 11.254 | 15.164 | 82.24 | 81.46 | 66.83 | -1028.967 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 9.567 | 11.145 | 15.452 | 79.76 | 79.91 | 65.58 | -105078.038 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 9.701 | 11.426 | 15.603 | 80.08 | 80.58 | 65.62 | -1025.858 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.845 | 11.201 | 14.747 | 83.87 | 80.13 | 67.97 | -1029.024 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.656 | 11.037 | 15.196 | 81.18 | 78.42 | 66.57 | -105077.993 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.819 | 11.303 | 15.230 | 81.84 | 78.17 | 66.82 | -1025.746 eV | 1.32% | 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.