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) | 6.489 | 8.120 | 13.717 | 98.65 | 92.08 | 109.15 | - | - | Download CIF |
| MACE | P-1 (2) | 6.671 | 8.365 | 13.453 | 78.69 | 88.44 | 66.75 | -412.761 eV | 7.40% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.462 | 8.054 | 13.653 | 98.54 | 92.21 | 109.11 | -83342.383 kJ/mol | 0.31% | Download CIF |
| UMA | P-1 (2) | 6.526 | 8.175 | 13.806 | 98.59 | 92.06 | 109.15 | -411.802 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.884 | 7.976 | 12.525 | 74.04 | 72.58 | 65.65 | -412.744 eV | 13.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.519 | 8.181 | 12.659 | 95.41 | 103.33 | 115.45 | -83342.181 kJ/mol | 5.98% | Download CIF |
| GAFF+UMA | P1 (1) | 7.340 | 8.558 | 13.213 | 71.71 | 77.32 | 65.26 | -411.651 eV | 11.62% | 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.