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 | Pna21 (33) | 15.376 | 9.348 | 6.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.057 | 9.200 | 6.628 | 90.00 | 90.00 | 90.00 | -639.380 eV | 1.08% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.059 | 9.067 | 6.787 | 90.00 | 90.00 | 90.00 | -110669.450 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pna21 (33) | 15.409 | 9.347 | 6.883 | 90.00 | 90.00 | 90.00 | -636.020 eV | 0.19% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.006 | 9.809 | 5.915 | 90.00 | 90.00 | 90.00 | -639.654 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.308 | 9.062 | 6.766 | 90.00 | 90.00 | 90.00 | -110669.371 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.973 | 9.626 | 6.467 | 90.00 | 90.00 | 90.00 | -635.637 eV | 2.01% | 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.