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) | 15.815 | 7.441 | 21.025 | 90.00 | 129.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.457 | 7.471 | 20.760 | 90.00 | 129.13 | 90.00 | -1289.508 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 15.611 | 7.156 | 20.711 | 90.00 | 130.52 | 90.00 | -138756.787 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 15.848 | 7.335 | 20.998 | 90.00 | 129.89 | 90.00 | -1283.845 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.282 | 7.344 | 21.082 | 90.00 | 128.24 | 90.00 | -1289.519 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.445 | 7.008 | 21.108 | 90.00 | 128.99 | 90.00 | -138756.633 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.619 | 7.110 | 21.324 | 90.00 | 127.82 | 90.00 | -1283.604 eV | 1.36% | 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.