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) | 11.649 | 5.069 | 18.396 | 90.00 | 123.62 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.649 | 5.069 | 18.396 | 90.00 | 123.62 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.115 | 5.139 | 18.491 | 90.00 | 124.95 | 90.00 | -70195.836 kJ/mol | 1.20% | Download CIF |
| UMA | P21/c (14) | 11.655 | 5.072 | 18.411 | 90.00 | 123.62 | 90.00 | -550.827 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.649 | 5.069 | 18.396 | 90.00 | 123.62 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.136 | 5.101 | 18.201 | 90.00 | 123.48 | 90.00 | -70195.808 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.351 | 5.165 | 18.010 | 90.00 | 121.70 | 90.00 | -550.796 eV | 1.27% | 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.