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) | 7.842 | 8.475 | 11.575 | 70.94 | 88.60 | 76.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.743 | 8.013 | 11.089 | 69.66 | 81.24 | 81.83 | -460.766 eV | 3.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.683 | 8.215 | 11.478 | 70.62 | 88.71 | 77.41 | -57105.912 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.847 | 8.476 | 11.586 | 70.91 | 88.61 | 76.35 | -459.100 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.537 | 8.281 | 10.755 | 77.89 | 85.20 | 72.21 | -460.172 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.507 | 8.695 | 10.734 | 78.35 | 85.67 | 69.99 | -57105.750 kJ/mol | 3.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.714 | 8.778 | 10.917 | 78.17 | 85.43 | 69.38 | -458.940 eV | 3.42% | 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.