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) | 6.691 | 8.771 | 12.002 | 97.21 | 93.54 | 107.76 | - | - | Download CIF |
| MACE | P-1 (2) | 6.160 | 8.645 | 11.402 | 96.74 | 93.09 | 108.53 | -417.287 eV | 2.55% | Download CIF |
| MACE-OFF | P-1 (2) | 6.390 | 8.544 | 11.623 | 95.80 | 92.60 | 106.36 | -57845.357 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 6.689 | 8.780 | 12.009 | 97.17 | 93.60 | 107.76 | -416.228 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.275 | 8.981 | 11.637 | 68.82 | 81.36 | 76.38 | -416.440 eV | 8.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.521 | 9.112 | 11.665 | 69.42 | 81.68 | 77.72 | -57845.024 kJ/mol | 7.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.695 | 9.321 | 11.858 | 70.62 | 80.80 | 77.74 | -415.960 eV | 7.68% | 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.