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 (4) | 7.201 | 7.495 | 16.097 | 90.00 | 93.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.897 | 7.504 | 16.022 | 90.00 | 94.21 | 90.00 | -579.048 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 7.043 | 7.314 | 15.772 | 90.00 | 93.75 | 90.00 | -61570.813 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21 (4) | 7.207 | 7.497 | 16.113 | 90.00 | 93.38 | 90.00 | -575.576 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.738 | 7.583 | 16.161 | 90.00 | 94.85 | 90.00 | -579.000 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.886 | 7.367 | 15.807 | 90.00 | 93.18 | 90.00 | -61570.799 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 7.023 | 7.652 | 16.162 | 90.00 | 92.90 | 90.00 | -575.524 eV | 0.87% | 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.