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) | 6.138 | 8.874 | 11.702 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.425 | 8.333 | 11.292 | 90.00 | 109.95 | 90.00 | -400.836 eV | 3.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.051 | 8.744 | 11.542 | 90.00 | 104.64 | 90.00 | -55768.545 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 6.142 | 8.947 | 11.718 | 90.00 | 103.34 | 90.00 | -398.312 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.725 | 11.454 | 14.210 | 90.00 | 100.55 | 90.00 | -400.363 eV | 15.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.748 | 10.852 | 14.502 | 90.00 | 103.43 | 90.00 | -55768.423 kJ/mol | 14.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.950 | 11.192 | 14.265 | 90.00 | 101.88 | 90.00 | -398.206 eV | 14.06% | 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.