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) | 9.814 | 9.986 | 9.997 | 62.61 | 68.88 | 86.77 | - | - | Download CIF |
| MACE | P-1 (2) | 9.612 | 9.733 | 9.737 | 63.67 | 69.73 | 88.87 | -541.344 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.653 | 9.709 | 9.925 | 61.80 | 86.95 | 68.30 | -69079.755 kJ/mol | 4.31% | Download CIF |
| UMA Best | P-1 (2) | 9.820 | 9.991 | 9.999 | 62.62 | 68.87 | 86.81 | -539.747 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.581 | 9.627 | 9.704 | 115.70 | 109.38 | 90.06 | -541.336 eV | 10.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.501 | 9.747 | 9.790 | 62.21 | 73.11 | 69.33 | -69079.775 kJ/mol | 3.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.605 | 9.949 | 9.993 | 61.75 | 71.19 | 88.05 | -539.701 eV | 0.84% | 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.