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) | 11.134 | 6.514 | 20.893 | 90.00 | 116.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.733 | 6.592 | 20.590 | 90.00 | 114.89 | 90.00 | -928.965 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.819 | 6.310 | 21.149 | 90.00 | 118.61 | 90.00 | -98085.514 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 11.137 | 6.515 | 20.898 | 90.00 | 116.29 | 90.00 | -923.477 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.733 | 6.588 | 20.604 | 90.00 | 114.92 | 90.00 | -928.964 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.795 | 6.315 | 21.357 | 90.00 | 119.88 | 90.00 | -98085.503 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.111 | 6.413 | 21.519 | 90.00 | 119.89 | 90.00 | -923.328 eV | 1.13% | 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.