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) | 11.523 | 16.717 | 7.244 | 90.00 | 108.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.836 | 16.590 | 7.413 | 90.00 | 104.43 | 90.00 | -885.568 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 11.428 | 16.456 | 7.007 | 90.00 | 107.46 | 90.00 | -98696.570 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 11.555 | 16.761 | 7.250 | 90.00 | 108.07 | 90.00 | -883.180 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.731 | 16.641 | 7.482 | 90.00 | 102.57 | 90.00 | -885.539 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.535 | 16.386 | 7.343 | 90.00 | 100.18 | 90.00 | -98696.652 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.047 | 16.764 | 7.518 | 90.00 | 103.32 | 90.00 | -883.041 eV | 1.80% | 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.