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) | 3.668 | 15.132 | 10.080 | 90.00 | 106.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.660 | 15.048 | 9.900 | 90.00 | 105.98 | 90.00 | -367.104 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 3.884 | 15.106 | 10.041 | 90.00 | 112.09 | 90.00 | -51201.075 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 3.703 | 15.141 | 10.052 | 90.00 | 106.38 | 90.00 | -366.359 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.663 | 15.057 | 9.885 | 90.00 | 105.99 | 90.00 | -367.094 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.910 | 14.777 | 10.067 | 90.00 | 110.40 | 90.00 | -51201.058 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.731 | 15.131 | 10.200 | 90.00 | 110.20 | 90.00 | -366.303 eV | 0.83% | 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.