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) | 9.373 | 5.562 | 16.208 | 90.00 | 122.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.394 | 5.679 | 16.068 | 90.00 | 123.75 | 90.00 | -490.530 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.913 | 4.966 | 14.634 | 90.00 | 119.16 | 90.00 | -57319.310 kJ/mol | 6.33% | Download CIF |
| UMA Best | P21/c (14) | 9.372 | 5.556 | 16.209 | 90.00 | 122.89 | 90.00 | -486.923 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.445 | 5.751 | 15.694 | 90.00 | 123.35 | 90.00 | -490.506 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.202 | 5.467 | 15.850 | 90.00 | 121.76 | 90.00 | -57887.710 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.366 | 5.542 | 16.258 | 90.00 | 123.21 | 90.00 | -486.908 eV | 0.17% | 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.