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) | 27.883 | 7.124 | 14.797 | 90.00 | 111.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.643 | 7.015 | 13.688 | 90.00 | 108.44 | 90.00 | -1842.028 eV | 1.93% | Download CIF |
| MACE-OFF | C2/c (15) | 27.854 | 6.772 | 14.494 | 90.00 | 112.15 | 90.00 | -215745.225 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 27.858 | 7.022 | 14.799 | 90.00 | 111.79 | 90.00 | -1834.225 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.709 | 7.045 | 13.600 | 90.00 | 108.46 | 90.00 | -1842.017 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.025 | 6.811 | 14.155 | 90.00 | 111.17 | 90.00 | -215745.216 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.668 | 7.121 | 14.055 | 90.00 | 109.40 | 90.00 | -1833.701 eV | 1.51% | 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.