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 (4) | 11.057 | 15.918 | 16.815 | 90.00 | 107.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.854 | 15.428 | 16.439 | 90.00 | 105.40 | 90.00 | -1984.052 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 11.001 | 15.676 | 16.567 | 90.00 | 106.84 | 90.00 | -210507.578 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 11.060 | 15.920 | 16.818 | 90.00 | 107.15 | 90.00 | -1970.281 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.912 | 15.358 | 16.378 | 90.00 | 104.83 | 90.00 | -1984.131 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.993 | 15.689 | 16.532 | 90.00 | 107.62 | 90.00 | -210507.578 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 11.023 | 16.039 | 17.028 | 90.00 | 108.82 | 90.00 | -1970.046 eV | 0.55% | 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.