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/c (14) | 22.661 | 14.466 | 13.077 | 90.00 | 102.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.183 | 14.398 | 12.887 | 90.00 | 101.03 | 90.00 | -2807.115 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 21.999 | 13.993 | 12.793 | 90.00 | 101.28 | 90.00 | -298973.388 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 22.664 | 14.467 | 13.078 | 90.00 | 102.33 | 90.00 | -2795.719 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.536 | 15.327 | 12.336 | 90.00 | 104.60 | 90.00 | -2807.359 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.501 | 14.700 | 12.290 | 90.00 | 101.73 | 90.00 | -298972.230 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.932 | 15.285 | 12.396 | 90.00 | 102.31 | 90.00 | -2794.748 eV | 2.01% | 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.