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) | 10.058 | 9.706 | 17.523 | 90.00 | 112.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.565 | 9.363 | 16.835 | 90.00 | 111.15 | 90.00 | -964.748 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 9.741 | 9.234 | 17.305 | 90.00 | 111.96 | 90.00 | -164061.290 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.200 | 9.816 | 17.690 | 90.00 | 112.30 | 90.00 | -959.090 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.787 | 9.570 | 15.275 | 90.00 | 103.56 | 90.00 | -964.991 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.758 | 9.295 | 16.481 | 90.00 | 107.11 | 90.00 | -164061.306 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.279 | 9.818 | 17.966 | 90.00 | 113.10 | 90.00 | -958.520 eV | 1.04% | 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.