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) | 28.526 | 9.800 | 19.407 | 90.00 | 132.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.977 | 9.666 | 19.428 | 90.00 | 133.33 | 90.00 | -2798.131 eV | 0.65% | Download CIF |
| MACE-OFF | C2/c (15) | 27.912 | 9.668 | 19.133 | 90.00 | 133.21 | 90.00 | -255776.576 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2/c (15) | 28.307 | 9.797 | 19.313 | 90.00 | 132.60 | 90.00 | -2781.877 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.886 | 9.654 | 19.543 | 90.00 | 133.45 | 90.00 | -2797.606 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.858 | 9.600 | 19.338 | 90.00 | 133.87 | 90.00 | -255776.284 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.249 | 9.706 | 19.441 | 90.00 | 133.28 | 90.00 | -2781.787 eV | 0.43% | 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.