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) | 7.731 | 19.924 | 11.572 | 90.00 | 92.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.649 | 19.770 | 11.541 | 90.00 | 92.71 | 90.00 | -1207.313 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.630 | 19.662 | 11.527 | 90.00 | 92.21 | 90.00 | -143539.892 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 7.737 | 19.939 | 11.578 | 90.00 | 92.20 | 90.00 | -1203.302 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.635 | 19.060 | 11.867 | 90.00 | 95.03 | 90.00 | -1207.388 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.660 | 19.411 | 11.537 | 90.00 | 93.23 | 90.00 | -143539.875 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.915 | 19.668 | 11.549 | 90.00 | 94.03 | 90.00 | -1203.169 eV | 0.81% | 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.