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 | P21/c (14) | 5.224 | 8.194 | 28.014 | 90.00 | 92.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.444 | 8.014 | 27.777 | 90.00 | 97.22 | 90.00 | -837.825 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.252 | 8.127 | 28.112 | 90.00 | 93.04 | 90.00 | -109357.814 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 5.259 | 8.215 | 28.138 | 90.00 | 92.22 | 90.00 | -838.119 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.465 | 7.946 | 28.042 | 90.00 | 97.67 | 90.00 | -837.826 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.280 | 8.021 | 28.097 | 90.00 | 93.93 | 90.00 | -109357.795 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.363 | 8.021 | 28.515 | 90.00 | 93.94 | 90.00 | -838.095 eV | 1.25% | 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.