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) | 7.034 | 8.725 | 12.818 | 90.00 | 94.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.062 | 8.035 | 13.327 | 90.00 | 98.64 | 90.00 | -525.716 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 6.780 | 8.223 | 12.849 | 90.00 | 92.62 | 90.00 | -67958.272 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 7.041 | 8.670 | 12.777 | 90.00 | 94.56 | 90.00 | -524.243 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.823 | 8.361 | 13.120 | 90.00 | 90.48 | 90.00 | -526.274 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 8.174 | 13.087 | 90.00 | 93.98 | 90.00 | -67958.283 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.967 | 8.601 | 12.932 | 90.00 | 94.30 | 90.00 | -524.176 eV | 0.56% | 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.