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 | Pbcn (60) | 18.129 | 8.213 | 11.402 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 18.551 | 7.887 | 11.861 | 90.00 | 90.00 | 90.00 | -1015.405 eV | 1.72% | Download CIF |
| MACE-OFF | Pbcn (60) | 18.045 | 7.790 | 11.691 | 90.00 | 90.00 | 90.00 | -183526.011 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pbcn (60) | 18.607 | 8.327 | 11.662 | 90.00 | 90.00 | 90.00 | -1004.874 eV | 1.05% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.485 | 7.080 | 14.803 | 90.00 | 90.00 | 90.00 | -1014.787 eV | 7.86% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.852 | 8.344 | 11.852 | 90.00 | 90.00 | 90.00 | -183524.392 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | Pbcn (60) | 17.384 | 8.377 | 12.486 | 90.00 | 90.00 | 90.00 | -1003.934 eV | 2.60% | 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.