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) | 7.932 | 6.642 | 31.191 | 90.00 | 99.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.490 | 6.415 | 30.616 | 90.00 | 95.67 | 90.00 | -1071.674 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.551 | 6.370 | 30.357 | 90.00 | 97.12 | 90.00 | -108103.337 kJ/mol | 2.15% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 6.577 | 30.990 | 90.00 | 98.25 | 90.00 | -1065.323 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.364 | 6.440 | 30.901 | 90.00 | 93.35 | 90.00 | -1071.514 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.285 | 6.479 | 31.359 | 90.00 | 92.81 | 90.00 | -108103.069 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.300 | 7.214 | 30.841 | 90.00 | 94.65 | 90.00 | -1064.553 eV | 3.40% | 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.