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) | 8.112 | 10.182 | 13.102 | 93.47 | 106.59 | 106.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.401 | 10.332 | 12.882 | 93.32 | 106.14 | 109.14 | -678.032 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 8.029 | 10.146 | 12.888 | 93.15 | 106.84 | 106.74 | -74687.114 kJ/mol | 0.57% | Download CIF |
| UMA Best | P-1 (2) | 8.129 | 10.210 | 13.122 | 93.46 | 106.56 | 107.06 | -675.613 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.856 | 9.563 | 14.392 | 93.21 | 104.03 | 107.19 | -678.018 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.692 | 10.419 | 13.076 | 78.44 | 74.47 | 70.47 | -74687.105 kJ/mol | 9.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.420 | 9.741 | 13.808 | 76.66 | 72.72 | 68.64 | -675.448 eV | 10.49% | 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.