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) | 3.877 | 9.522 | 10.674 | 107.99 | 97.66 | 98.50 | - | - | Download CIF |
| MACE | P-1 (2) | 3.776 | 9.006 | 10.234 | 106.84 | 95.87 | 98.60 | -243.962 eV | 2.31% | Download CIF |
| MACE-OFF | P-1 (2) | 3.790 | 9.445 | 10.494 | 108.66 | 98.14 | 100.91 | -28943.878 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 3.880 | 9.547 | 10.694 | 107.99 | 97.67 | 98.56 | -243.353 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.977 | 9.493 | 9.982 | 67.36 | 84.36 | 82.42 | -243.737 eV | 8.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.913 | 9.813 | 9.902 | 65.30 | 82.39 | 82.53 | -28943.924 kJ/mol | 8.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.033 | 10.078 | 10.131 | 65.68 | 84.09 | 80.85 | -243.376 eV | 9.30% | 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.