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) | 7.640 | 10.507 | 14.924 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.773 | 10.502 | 14.689 | 90.00 | 99.55 | 90.00 | -812.853 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.587 | 10.183 | 14.565 | 90.00 | 96.54 | 90.00 | -99015.435 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.675 | 10.538 | 14.963 | 90.00 | 97.96 | 90.00 | -810.176 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.748 | 10.671 | 14.690 | 90.00 | 99.33 | 90.00 | -812.827 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.605 | 10.218 | 14.474 | 90.00 | 95.80 | 90.00 | -99015.429 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.187 | 11.118 | 15.279 | 90.00 | 98.63 | 90.00 | -810.030 eV | 2.42% | 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.