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) | 6.460 | 9.792 | 23.000 | 90.00 | 90.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.476 | 9.607 | 22.524 | 90.00 | 90.17 | 90.00 | -1084.777 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 6.138 | 9.565 | 22.618 | 90.00 | 91.01 | 90.00 | -92234.706 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.454 | 9.783 | 22.997 | 90.00 | 90.13 | 90.00 | -1080.455 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.392 | 9.854 | 22.441 | 90.00 | 90.36 | 90.00 | -1084.707 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.152 | 9.782 | 22.287 | 90.00 | 91.29 | 90.00 | -92234.695 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.375 | 9.903 | 22.580 | 90.00 | 90.67 | 90.00 | -1080.411 eV | 0.76% | 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.