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 | P21/m (11) | 6.060 | 6.501 | 6.129 | 90.00 | 114.66 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.885 | 6.227 | 5.958 | 90.00 | 115.99 | 90.00 | -137.303 eV | 1.77% | Download CIF |
| MACE-OFF | P21/m (11) | 6.024 | 6.042 | 6.080 | 90.00 | 107.49 | 90.00 | -18498.881 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/m (11) | 6.110 | 6.481 | 6.140 | 90.00 | 114.31 | 90.00 | -136.247 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 5.942 | 6.316 | 6.094 | 90.00 | 117.16 | 90.00 | -137.250 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.882 | 6.245 | 6.068 | 90.00 | 114.60 | 90.00 | -18498.718 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 6.056 | 6.264 | 6.131 | 90.00 | 116.46 | 90.00 | -136.165 eV | 0.79% | 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.