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) | 8.274 | 8.834 | 8.964 | 95.22 | 96.83 | 101.07 | - | - | Download CIF |
| MACE | P-1 (2) | 8.012 | 8.701 | 8.847 | 95.72 | 98.40 | 101.63 | -462.001 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 8.123 | 8.661 | 8.908 | 93.95 | 98.39 | 100.06 | -53073.619 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.279 | 8.839 | 8.973 | 95.22 | 96.84 | 101.06 | -459.149 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.035 | 8.725 | 8.806 | 95.04 | 99.02 | 102.10 | -461.997 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.216 | 8.697 | 8.723 | 92.58 | 99.78 | 100.48 | -53073.609 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.366 | 8.859 | 8.861 | 93.06 | 100.62 | 98.36 | -459.093 eV | 1.23% | 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.