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 | Pc (7) | 6.718 | 17.912 | 6.808 | 90.00 | 101.26 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.643 | 17.409 | 6.690 | 90.00 | 97.79 | 90.00 | -528.898 eV | 1.26% | Download CIF |
| MACE-OFF | Pc (7) | 6.586 | 17.391 | 6.624 | 90.00 | 101.35 | 90.00 | -57356.933 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pc (7) | 6.720 | 17.933 | 6.808 | 90.00 | 101.24 | 90.00 | -527.030 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 6.578 | 17.447 | 6.790 | 90.00 | 91.47 | 90.00 | -528.975 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.534 | 17.393 | 6.511 | 90.00 | 97.62 | 90.00 | -57356.911 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | Pc (7) | 6.625 | 17.910 | 6.750 | 90.00 | 98.08 | 90.00 | -527.025 eV | 0.67% | 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.