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) | 9.185 | 11.694 | 12.534 | 90.00 | 124.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.323 | 11.518 | 12.264 | 90.00 | 126.84 | 90.00 | -781.044 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 9.118 | 11.448 | 12.407 | 90.00 | 125.22 | 90.00 | -95287.703 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 9.206 | 11.710 | 12.549 | 90.00 | 124.83 | 90.00 | -777.162 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.362 | 11.640 | 12.157 | 90.00 | 127.28 | 90.00 | -781.058 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.127 | 11.375 | 12.529 | 90.00 | 125.44 | 90.00 | -95287.697 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.226 | 11.712 | 12.594 | 90.00 | 124.55 | 90.00 | -777.123 eV | 0.20% | 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.