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) | 7.438 | 7.786 | 11.411 | 75.34 | 77.94 | 66.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.363 | 7.780 | 11.066 | 77.05 | 79.31 | 66.08 | -406.460 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.209 | 7.791 | 11.278 | 75.55 | 78.31 | 65.97 | -48574.548 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 7.418 | 7.791 | 11.431 | 75.36 | 77.93 | 66.04 | -404.566 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.320 | 7.881 | 10.915 | 78.92 | 80.98 | 66.21 | -406.477 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.276 | 7.701 | 11.502 | 74.32 | 76.50 | 65.62 | -48574.529 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.381 | 7.730 | 11.730 | 74.41 | 76.21 | 65.99 | -404.557 eV | 0.96% | 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.