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) | 6.619 | 12.979 | 13.183 | 90.00 | 92.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.303 | 12.891 | 14.001 | 90.00 | 99.39 | 90.00 | -751.041 eV | 2.63% | Download CIF |
| MACE-OFF | P21/c (14) | 6.340 | 13.045 | 12.886 | 90.00 | 92.44 | 90.00 | -82657.710 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.680 | 12.945 | 13.205 | 90.00 | 92.05 | 90.00 | -748.667 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.271 | 12.379 | 14.158 | 90.00 | 98.66 | 90.00 | -750.916 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.382 | 12.534 | 13.580 | 90.00 | 97.25 | 90.00 | -82657.719 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.807 | 12.456 | 13.664 | 90.00 | 95.69 | 90.00 | -748.567 eV | 2.09% | 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.