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) | 9.813 | 12.082 | 13.412 | 91.17 | 105.27 | 90.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.560 | 11.800 | 13.347 | 89.86 | 74.98 | 89.27 | -1010.425 eV | 3.94% | Download CIF |
| MACE-OFF | P-1 (2) | 9.712 | 11.808 | 13.369 | 89.03 | 74.24 | 89.86 | -116541.829 kJ/mol | 3.74% | Download CIF |
| UMA Best | P-1 (2) | 9.819 | 12.052 | 13.462 | 91.31 | 105.45 | 90.30 | -1006.677 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.559 | 11.525 | 13.579 | 88.95 | 74.93 | 89.74 | -1010.363 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.526 | 11.303 | 13.732 | 88.50 | 74.06 | 89.02 | -116542.003 kJ/mol | 5.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.729 | 11.678 | 13.733 | 89.89 | 75.09 | 89.86 | -1006.569 eV | 4.07% | 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.