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) | 11.318 | 12.066 | 12.648 | 90.00 | 101.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.685 | 12.011 | 12.329 | 90.00 | 98.83 | 90.00 | -1088.679 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 10.699 | 12.041 | 12.474 | 90.00 | 100.77 | 90.00 | -130938.369 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.316 | 12.075 | 12.656 | 90.00 | 101.62 | 90.00 | -1084.324 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.694 | 12.025 | 12.306 | 90.00 | 98.48 | 90.00 | -1088.678 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.743 | 11.895 | 12.186 | 90.00 | 99.20 | 90.00 | -130938.475 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.327 | 12.141 | 12.293 | 90.00 | 98.02 | 90.00 | -1084.267 eV | 0.92% | 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.