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) | 9.004 | 9.102 | 17.105 | 99.39 | 93.76 | 96.54 | - | - | Download CIF |
| MACE | P-1 (2) | 8.886 | 9.117 | 16.974 | 103.16 | 93.35 | 96.63 | -912.223 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 8.964 | 8.977 | 16.975 | 93.69 | 99.23 | 96.79 | -127340.758 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 9.042 | 9.138 | 17.163 | 99.42 | 93.71 | 96.52 | -908.451 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.076 | 9.183 | 16.329 | 105.83 | 97.51 | 100.74 | -911.201 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.264 | 9.323 | 15.904 | 104.69 | 99.22 | 98.79 | -127340.645 kJ/mol | 3.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.306 | 9.777 | 16.367 | 72.69 | 75.04 | 85.21 | -907.743 eV | 7.77% | 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.