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) | 10.791 | 5.963 | 19.689 | 90.00 | 100.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.519 | 5.786 | 20.395 | 90.00 | 101.41 | 90.00 | -791.627 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 10.975 | 5.934 | 19.343 | 90.00 | 102.20 | 90.00 | -143222.354 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 10.881 | 6.013 | 19.870 | 90.00 | 100.96 | 90.00 | -784.508 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.778 | 6.016 | 20.125 | 84.80 | 81.75 | 61.30 | -395.777 eV | 13.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.938 | 6.206 | 19.209 | 81.83 | 81.11 | 61.42 | -71611.146 kJ/mol | 13.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.043 | 6.214 | 19.732 | 82.56 | 81.19 | 60.91 | -392.208 eV | 13.28% | 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.