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) | 6.586 | 12.407 | 13.345 | 90.00 | 108.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.434 | 12.172 | 14.052 | 90.00 | 113.53 | 90.00 | -735.153 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 6.454 | 11.974 | 13.112 | 90.00 | 109.60 | 90.00 | -87110.083 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 6.587 | 12.411 | 13.349 | 90.00 | 108.11 | 90.00 | -729.235 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.527 | 12.027 | 14.143 | 90.00 | 114.86 | 90.00 | -735.090 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.447 | 11.990 | 13.153 | 90.00 | 109.81 | 90.00 | -87110.083 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.472 | 12.291 | 13.293 | 90.00 | 108.65 | 90.00 | -729.276 eV | 0.56% | 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.