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 | Cc (9) | 14.063 | 15.860 | 9.182 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.968 | 15.604 | 9.060 | 90.00 | 98.71 | 90.00 | -1356.415 eV | 0.61% | Download CIF |
| MACE-OFF | Cc (9) | 13.924 | 15.419 | 9.027 | 90.00 | 99.23 | 90.00 | -145783.828 kJ/mol | 0.95% | Download CIF |
| UMA Best | Cc (9) | 14.068 | 15.862 | 9.185 | 90.00 | 98.79 | 90.00 | -1351.796 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 13.453 | 17.300 | 9.030 | 90.00 | 107.00 | 90.00 | -1356.667 eV | 3.27% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.599 | 16.176 | 9.293 | 90.00 | 104.77 | 90.00 | -145783.400 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | Cc (9) | 13.753 | 16.512 | 9.409 | 90.00 | 104.33 | 90.00 | -1351.583 eV | 1.98% | 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.