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 | P-1 (2) | 7.685 | 9.787 | 11.692 | 65.89 | 72.22 | 71.71 | - | - | Download CIF |
| MACE | P-1 (2) | 7.516 | 9.342 | 11.326 | 66.87 | 73.06 | 71.90 | -500.820 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.664 | 9.649 | 11.197 | 66.21 | 72.07 | 71.30 | -57227.371 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 7.692 | 9.792 | 11.695 | 65.91 | 72.21 | 71.75 | -497.559 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.645 | 9.289 | 11.203 | 108.91 | 97.39 | 107.06 | -500.482 eV | 11.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.677 | 9.510 | 10.852 | 107.24 | 98.11 | 108.00 | -57227.208 kJ/mol | 11.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.756 | 9.564 | 11.116 | 106.73 | 97.71 | 107.75 | -497.349 eV | 10.83% | 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.