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) | 10.999 | 11.925 | 12.639 | 76.89 | 84.06 | 64.51 | - | - | Download CIF |
| MACE | P-1 (2) | 10.831 | 11.474 | 11.860 | 80.36 | 87.41 | 66.61 | -957.401 eV | 2.74% | Download CIF |
| MACE-OFF | P-1 (2) | 10.721 | 11.594 | 12.105 | 74.74 | 86.56 | 66.69 | -107060.544 kJ/mol | 2.22% | Download CIF |
| UMA Best | P-1 (2) | 10.995 | 11.911 | 12.488 | 76.50 | 83.92 | 64.61 | -955.362 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.881 | 11.546 | 12.031 | 79.07 | 87.54 | 65.92 | -957.320 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.689 | 11.468 | 12.219 | 74.50 | 86.85 | 67.00 | -107060.534 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.848 | 11.469 | 12.769 | 75.92 | 85.79 | 66.36 | -955.408 eV | 1.46% | 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.