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) | 7.011 | 8.377 | 15.363 | 100.03 | 94.52 | 105.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.187 | 8.193 | 15.248 | 102.10 | 93.15 | 106.05 | -564.112 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 6.969 | 8.301 | 15.143 | 101.66 | 92.23 | 105.92 | -60326.802 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 7.055 | 8.387 | 15.389 | 99.99 | 94.52 | 105.87 | -563.686 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.435 | 8.187 | 15.124 | 77.17 | 86.66 | 66.43 | -564.128 eV | 8.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.155 | 8.342 | 15.293 | 78.10 | 88.09 | 66.87 | -60326.779 kJ/mol | 6.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.474 | 8.505 | 15.444 | 101.37 | 90.94 | 114.77 | -563.577 eV | 2.73% | 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.