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) | 3.810 | 26.987 | 11.173 | 90.00 | 94.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.825 | 26.807 | 10.755 | 90.00 | 91.73 | 90.00 | -797.332 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 3.777 | 26.977 | 10.972 | 90.00 | 94.72 | 90.00 | -101187.027 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 3.836 | 27.069 | 11.214 | 90.00 | 94.42 | 90.00 | -796.510 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.852 | 26.991 | 10.675 | 90.00 | 90.91 | 90.00 | -797.355 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.773 | 26.942 | 10.776 | 90.00 | 92.37 | 90.00 | -101187.001 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.905 | 26.961 | 11.007 | 90.00 | 91.68 | 90.00 | -796.419 eV | 0.93% | 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.