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) | 7.643 | 6.766 | 13.847 | 90.00 | 91.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.460 | 6.666 | 13.965 | 90.00 | 90.81 | 90.00 | -486.171 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.237 | 6.730 | 13.586 | 90.00 | 90.51 | 90.00 | -65952.279 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.642 | 6.767 | 13.861 | 90.00 | 91.31 | 90.00 | -484.844 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.195 | 6.754 | 14.177 | 90.00 | 92.29 | 90.00 | -486.181 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.130 | 6.766 | 13.701 | 90.00 | 91.36 | 90.00 | -65952.277 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.121 | 6.823 | 14.231 | 90.00 | 95.56 | 90.00 | -484.827 eV | 2.13% | 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.