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) | 7.834 | 22.902 | 10.913 | 90.00 | 116.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.722 | 22.145 | 10.681 | 90.00 | 116.63 | 90.00 | -1174.727 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.681 | 22.728 | 10.712 | 90.00 | 117.67 | 90.00 | -132634.212 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.801 | 22.935 | 10.834 | 90.00 | 117.28 | 90.00 | -1169.704 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.706 | 22.120 | 10.606 | 90.00 | 117.18 | 90.00 | -1174.742 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.749 | 22.652 | 10.514 | 90.00 | 119.43 | 90.00 | -132634.353 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.689 | 23.003 | 10.827 | 90.00 | 118.02 | 90.00 | -1169.644 eV | 0.61% | 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.