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) | 5.990 | 6.070 | 7.898 | 106.45 | 104.99 | 97.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.012 | 6.026 | 7.591 | 105.82 | 107.19 | 98.15 | -163.167 eV | 1.17% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.883 | 6.006 | 7.803 | 106.62 | 105.16 | 97.35 | -18558.351 kJ/mol | 0.71% | Download CIF |
| UMA | P-1 (2) | 5.926 | 5.953 | 7.733 | 106.14 | 105.22 | 96.92 | -163.312 eV | 0.93% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.958 | 6.074 | 7.684 | 108.19 | 107.42 | 97.24 | -163.162 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.897 | 5.940 | 7.923 | 107.66 | 107.50 | 95.84 | -18558.325 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.908 | 5.970 | 7.830 | 107.33 | 105.93 | 95.54 | -163.285 eV | 0.98% | 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.