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) | 10.982 | 8.080 | 15.449 | 90.00 | 113.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.805 | 8.077 | 16.794 | 90.00 | 121.07 | 90.00 | -855.429 eV | 2.45% | Download CIF |
| MACE-OFF | P21/c (14) | 10.771 | 7.778 | 15.126 | 90.00 | 112.43 | 90.00 | -95526.583 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 10.942 | 8.029 | 15.434 | 90.00 | 113.08 | 90.00 | -852.945 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.447 | 7.617 | 17.148 | 90.00 | 120.23 | 90.00 | -855.066 eV | 4.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.035 | 7.364 | 16.854 | 90.00 | 118.57 | 90.00 | -95526.418 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.998 | 8.020 | 15.492 | 90.00 | 113.46 | 90.00 | -852.728 eV | 0.21% | 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.