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 | C2/c (15) | 17.202 | 9.477 | 11.263 | 90.00 | 107.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.877 | 9.802 | 11.310 | 90.00 | 107.45 | 90.00 | -1093.899 eV | 1.97% | Download CIF |
| MACE-OFF | C2/c (15) | 17.177 | 9.653 | 10.634 | 90.00 | 108.39 | 90.00 | -168799.434 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 17.211 | 9.488 | 11.262 | 90.00 | 106.99 | 90.00 | -1086.637 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.945 | 8.641 | 11.491 | 90.00 | 95.24 | 90.00 | -546.375 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.017 | 9.977 | 10.383 | 90.00 | 108.88 | 90.00 | -84399.758 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.275 | 9.525 | 11.154 | 90.00 | 106.32 | 90.00 | -543.323 eV | 0.38% | 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.