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) | 21.983 | 9.259 | 14.208 | 90.00 | 95.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.254 | 9.388 | 14.033 | 90.00 | 94.03 | 90.00 | -1908.405 eV | 1.11% | Download CIF |
| MACE-OFF | C2/c (15) | 21.654 | 8.965 | 13.890 | 90.00 | 95.74 | 90.00 | -212209.618 kJ/mol | 1.19% | Download CIF |
| UMA Best | C2/c (15) | 21.874 | 9.132 | 14.220 | 90.00 | 95.53 | 90.00 | -1902.932 eV | 0.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.256 | 9.465 | 13.935 | 90.00 | 94.15 | 90.00 | -1908.374 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.731 | 8.954 | 13.842 | 90.00 | 95.54 | 90.00 | -212209.628 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.819 | 9.101 | 14.138 | 90.00 | 95.36 | 90.00 | -1902.959 eV | 0.49% | 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.