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) | 9.773 | 19.619 | 11.792 | 90.00 | 109.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.152 | 18.415 | 11.620 | 90.00 | 107.31 | 90.00 | -1439.378 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.296 | 19.102 | 11.809 | 90.00 | 108.31 | 90.00 | -166307.249 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 9.767 | 19.478 | 11.746 | 90.00 | 109.42 | 90.00 | -1429.020 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.171 | 18.397 | 11.607 | 90.00 | 107.36 | 90.00 | -1439.378 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.307 | 18.986 | 11.834 | 90.00 | 108.31 | 90.00 | -166307.252 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.755 | 19.270 | 11.771 | 90.00 | 109.80 | 90.00 | -1428.997 eV | 0.38% | 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.