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 | C2/c (15) | 14.357 | 7.196 | 26.779 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.694 | 7.337 | 26.651 | 90.00 | 98.98 | 90.00 | -1778.397 eV | 1.30% | Download CIF |
| MACE-OFF | C2/c (15) | 14.605 | 6.669 | 26.909 | 90.00 | 101.22 | 90.00 | -214642.224 kJ/mol | 1.67% | Download CIF |
| UMA Best | C2/c (15) | 14.361 | 7.197 | 26.789 | 90.00 | 100.33 | 90.00 | -1773.304 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.769 | 7.249 | 26.913 | 90.00 | 99.92 | 90.00 | -1778.413 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.576 | 6.608 | 27.407 | 90.00 | 102.79 | 90.00 | -214642.192 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.447 | 7.154 | 26.792 | 90.00 | 100.24 | 90.00 | -1772.916 eV | 0.22% | 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.