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) | 9.112 | 11.532 | 9.580 | 90.00 | 95.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.064 | 11.499 | 9.476 | 90.00 | 95.96 | 90.00 | -712.075 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 9.084 | 11.603 | 9.263 | 90.00 | 96.11 | 90.00 | -68570.437 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 9.116 | 11.533 | 9.584 | 90.00 | 95.67 | 90.00 | -709.355 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.086 | 11.172 | 10.126 | 90.00 | 95.01 | 90.00 | -711.838 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.173 | 10.910 | 9.953 | 90.00 | 94.98 | 90.00 | -68570.234 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.067 | 11.364 | 9.858 | 90.00 | 95.50 | 90.00 | -709.241 eV | 0.83% | 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.