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) | 9.176 | 6.274 | 14.387 | 90.00 | 124.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.156 | 6.213 | 14.006 | 90.00 | 124.77 | 90.00 | -437.708 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.000 | 6.054 | 14.293 | 90.00 | 124.58 | 90.00 | -57685.655 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 9.182 | 6.282 | 14.397 | 90.00 | 124.49 | 90.00 | -435.542 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.248 | 6.181 | 13.987 | 90.00 | 124.94 | 90.00 | -437.706 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.697 | 6.081 | 14.086 | 90.00 | 120.21 | 90.00 | -57685.648 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.165 | 6.778 | 12.869 | 90.00 | 110.35 | 90.00 | -435.532 eV | 6.24% | 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.