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) | 9.493 | 26.481 | 6.990 | 90.00 | 109.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.281 | 26.311 | 7.000 | 90.00 | 111.84 | 90.00 | -1119.279 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 9.485 | 25.529 | 6.892 | 90.00 | 109.10 | 90.00 | -114555.300 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 9.496 | 26.493 | 6.995 | 90.00 | 109.92 | 90.00 | -1116.481 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.120 | 25.921 | 7.198 | 90.00 | 111.15 | 90.00 | -1119.228 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.290 | 25.541 | 6.994 | 90.00 | 108.42 | 90.00 | -114555.230 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.348 | 26.087 | 7.214 | 90.00 | 109.02 | 90.00 | -1116.411 eV | 1.12% | 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.