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) | 9.927 | 17.790 | 10.168 | 90.00 | 106.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.227 | 17.265 | 10.102 | 90.00 | 108.06 | 90.00 | -1205.866 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 9.741 | 17.209 | 9.853 | 90.00 | 106.99 | 90.00 | -110998.443 kJ/mol | 1.37% | Download CIF |
| UMA | P21/c (14) | 9.861 | 17.619 | 10.126 | 90.00 | 106.86 | 90.00 | -1199.368 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.935 | 17.636 | 9.869 | 90.00 | 107.10 | 90.00 | -1204.809 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.828 | 17.111 | 9.682 | 90.00 | 107.57 | 90.00 | -110998.414 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.889 | 17.668 | 10.087 | 90.00 | 106.64 | 90.00 | -1199.294 eV | 0.34% | 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.