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) | 9.377 | 5.977 | 22.315 | 90.00 | 111.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.163 | 5.381 | 22.337 | 90.00 | 107.90 | 90.00 | -823.901 eV | 3.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.309 | 5.994 | 22.429 | 90.00 | 111.84 | 90.00 | -116984.171 kJ/mol | 0.26% | Download CIF |
| UMA | P21/c (14) | 9.455 | 6.032 | 22.563 | 90.00 | 112.11 | 90.00 | -821.307 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.246 | 5.357 | 22.266 | 90.00 | 108.42 | 90.00 | -823.909 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.133 | 6.032 | 22.636 | 90.00 | 111.38 | 90.00 | -116984.197 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.788 | 5.963 | 22.605 | 90.00 | 113.94 | 90.00 | -821.201 eV | 1.18% | 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.