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) | 11.229 | 12.746 | 17.606 | 90.00 | 104.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.927 | 12.579 | 17.235 | 90.00 | 104.36 | 90.00 | -1611.343 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 9.705 | 13.329 | 16.032 | 90.00 | 104.38 | 90.00 | -177065.153 kJ/mol | 4.53% | Download CIF |
| UMA | P21/c (14) | 11.096 | 12.679 | 17.474 | 90.00 | 104.36 | 90.00 | -1605.888 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.483 | 12.133 | 17.142 | 90.00 | 105.76 | 90.00 | -1611.664 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.183 | 12.011 | 17.296 | 90.00 | 106.82 | 90.00 | -179031.706 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.186 | 12.641 | 17.532 | 90.00 | 104.73 | 90.00 | -1605.782 eV | 0.29% | 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.