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) | 8.108 | 7.518 | 24.122 | 90.00 | 90.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.754 | 8.190 | 24.014 | 90.00 | 92.40 | 90.00 | -1047.119 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.959 | 7.465 | 23.892 | 90.00 | 91.77 | 90.00 | -112241.459 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 8.133 | 7.551 | 24.195 | 90.00 | 90.46 | 90.00 | -1044.311 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.711 | 8.420 | 23.562 | 90.00 | 94.88 | 90.00 | -1047.085 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.861 | 7.844 | 23.427 | 90.00 | 95.45 | 90.00 | -112241.424 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.966 | 7.986 | 23.708 | 90.00 | 94.83 | 90.00 | -1044.201 eV | 2.02% | 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.