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) | 5.154 | 14.253 | 10.809 | 90.00 | 108.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.229 | 13.970 | 10.971 | 90.00 | 112.45 | 90.00 | -486.487 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 5.173 | 14.078 | 10.774 | 90.00 | 110.19 | 90.00 | -76304.092 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 5.202 | 14.247 | 10.975 | 90.00 | 108.68 | 90.00 | -486.009 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.213 | 13.992 | 11.019 | 90.00 | 113.32 | 90.00 | -486.491 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.094 | 14.098 | 10.947 | 90.00 | 111.17 | 90.00 | -76304.091 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.076 | 14.301 | 11.283 | 90.00 | 108.60 | 90.00 | -486.009 eV | 1.06% | 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.