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) | 9.767 | 11.942 | 8.522 | 90.00 | 92.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.001 | 11.731 | 8.391 | 90.00 | 91.29 | 90.00 | -658.701 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.788 | 11.529 | 7.988 | 90.00 | 90.61 | 90.00 | -80957.104 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 9.772 | 11.946 | 8.523 | 90.00 | 92.09 | 90.00 | -657.913 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.227 | 11.760 | 8.168 | 90.00 | 93.38 | 90.00 | -658.735 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.994 | 11.550 | 7.912 | 90.00 | 91.29 | 90.00 | -80957.093 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.896 | 11.887 | 8.230 | 90.00 | 91.69 | 90.00 | -657.897 eV | 0.90% | 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.