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) | 4.662 | 17.326 | 11.149 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.419 | 17.799 | 11.034 | 90.00 | 105.48 | 90.00 | -589.388 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 4.631 | 17.117 | 11.105 | 90.00 | 102.43 | 90.00 | -80302.788 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 4.663 | 17.335 | 11.153 | 90.00 | 103.19 | 90.00 | -587.916 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.230 | 18.843 | 11.032 | 90.00 | 103.92 | 90.00 | -589.282 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.692 | 17.058 | 10.854 | 90.00 | 98.95 | 90.00 | -80302.812 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.506 | 18.186 | 11.041 | 90.00 | 100.55 | 90.00 | -587.855 eV | 1.79% | 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.