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) | 7.486 | 12.161 | 18.122 | 90.00 | 98.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.421 | 11.906 | 18.261 | 90.00 | 99.83 | 90.00 | -1150.574 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.523 | 12.000 | 17.899 | 90.00 | 99.04 | 90.00 | -136940.433 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 7.500 | 12.175 | 18.156 | 90.00 | 98.75 | 90.00 | -1143.599 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.438 | 11.889 | 18.256 | 90.00 | 99.29 | 90.00 | -1150.566 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.582 | 12.034 | 17.744 | 90.00 | 98.16 | 90.00 | -136940.406 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.656 | 12.144 | 18.143 | 90.00 | 97.90 | 90.00 | -1143.427 eV | 0.50% | 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.