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 | C2/c (15) | 6.346 | 10.165 | 24.207 | 90.00 | 93.64 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 6.256 | 9.746 | 24.336 | 90.00 | 93.71 | 90.00 | -1110.322 eV | 1.02% | Download CIF |
| MACE-OFF Best | C2/c (15) | 6.254 | 10.149 | 23.984 | 90.00 | 93.67 | 90.00 | -150364.375 kJ/mol | 0.42% | Download CIF |
| UMA | C2/c (15) | 6.413 | 10.232 | 24.398 | 90.00 | 93.73 | 90.00 | -1106.952 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/m (11) | 5.413 | 24.868 | 6.044 | 90.00 | 115.35 | 90.00 | -555.238 eV | 41.07% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 5.817 | 25.002 | 5.877 | 90.00 | 117.85 | 90.00 | -75182.175 kJ/mol | 40.58% | Download CIF |
| GAFF+UMA | P21/m (11) | 5.777 | 25.033 | 6.151 | 90.00 | 116.18 | 90.00 | -553.426 eV | 40.39% | 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.