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) | 6.780 | 25.526 | 6.990 | 90.00 | 96.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.570 | 24.794 | 7.051 | 90.00 | 97.53 | 90.00 | -820.283 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 6.523 | 25.622 | 7.041 | 90.00 | 92.64 | 90.00 | -100888.738 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.830 | 25.583 | 7.182 | 90.00 | 97.03 | 90.00 | -819.397 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.749 | 21.490 | 7.883 | 90.00 | 104.29 | 90.00 | -821.819 eV | 5.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.931 | 22.870 | 7.529 | 90.00 | 100.74 | 90.00 | -100888.425 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.327 | 22.966 | 7.738 | 90.00 | 106.35 | 90.00 | -819.134 eV | 5.73% | 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.