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/c (14) | 8.426 | 6.003 | 28.835 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.092 | 5.946 | 28.648 | 90.00 | 95.91 | 90.00 | -896.659 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.611 | 5.489 | 29.155 | 90.00 | 95.08 | 90.00 | -102938.738 kJ/mol | 3.38% | Download CIF |
| UMA Best | P21/c (14) | 8.421 | 5.995 | 28.796 | 90.00 | 96.57 | 90.00 | -895.915 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.953 | 5.985 | 28.959 | 90.00 | 96.61 | 90.00 | -896.722 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.288 | 5.756 | 29.295 | 90.00 | 97.81 | 90.00 | -103660.108 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.419 | 5.945 | 29.245 | 90.00 | 95.19 | 90.00 | -895.885 eV | 0.56% | 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.