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 | P-1 (2) | 8.063 | 8.970 | 11.780 | 80.02 | 85.91 | 83.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.081 | 8.539 | 11.446 | 77.45 | 87.11 | 83.92 | -562.660 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.906 | 8.661 | 11.484 | 79.63 | 85.73 | 84.82 | -67354.502 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 8.051 | 8.954 | 11.745 | 79.85 | 85.71 | 83.16 | -560.434 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.123 | 8.574 | 11.412 | 77.76 | 87.58 | 83.44 | -562.641 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.940 | 8.773 | 11.341 | 78.60 | 86.40 | 83.64 | -67354.495 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.145 | 8.961 | 11.481 | 78.76 | 85.88 | 82.94 | -560.378 eV | 0.75% | 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.