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) | 10.683 | 9.905 | 15.026 | 90.00 | 118.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.319 | 8.752 | 15.735 | 90.00 | 111.72 | 90.00 | -923.281 eV | 3.90% | Download CIF |
| MACE-OFF | P21/c (14) | 10.578 | 9.849 | 14.456 | 90.00 | 120.63 | 90.00 | -107876.174 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 10.581 | 9.904 | 15.051 | 90.00 | 119.30 | 90.00 | -919.997 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.322 | 8.743 | 15.739 | 90.00 | 111.69 | 90.00 | -923.281 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.529 | 10.055 | 14.522 | 90.00 | 121.70 | 90.00 | -107876.119 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.534 | 10.233 | 14.961 | 90.00 | 121.81 | 90.00 | -919.983 eV | 1.18% | 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.