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 | Pbcn (60) | 13.290 | 6.830 | 13.490 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.159 | 6.835 | 12.815 | 90.00 | 90.00 | 90.00 | -710.158 eV | 1.01% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.559 | 6.967 | 12.998 | 90.00 | 90.00 | 90.00 | -143395.622 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbcn (60) | 13.232 | 6.736 | 13.582 | 90.00 | 90.00 | 90.00 | -701.601 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.063 | 13.232 | 6.773 | 90.00 | 90.06 | 90.00 | -709.968 eV | 24.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.102 | 13.554 | 6.892 | 90.00 | 90.02 | 90.00 | -143395.415 kJ/mol | 24.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.976 | 13.462 | 6.403 | 90.00 | 90.05 | 90.00 | -701.439 eV | 25.80% | 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.