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 | P212121 (19) | 9.682 | 9.914 | 19.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.578 | 9.906 | 18.392 | 90.00 | 90.00 | 90.00 | -1184.972 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 9.657 | 9.744 | 18.245 | 90.00 | 90.00 | 90.00 | -133065.086 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 9.686 | 9.916 | 19.013 | 90.00 | 90.00 | 90.00 | -1179.577 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.433 | 10.040 | 18.290 | 90.00 | 90.00 | 90.00 | -1185.039 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.593 | 9.811 | 18.229 | 90.00 | 90.00 | 90.00 | -133065.062 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.608 | 10.030 | 18.899 | 90.00 | 90.00 | 90.00 | -1179.517 eV | 0.42% | 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.