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) | 7.205 | 12.818 | 14.784 | 90.00 | 99.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.165 | 12.781 | 14.712 | 90.00 | 99.02 | 90.00 | -915.760 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.163 | 12.729 | 14.577 | 90.00 | 98.74 | 90.00 | -110016.449 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 7.206 | 12.827 | 14.791 | 90.00 | 99.00 | 90.00 | -912.168 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.129 | 12.864 | 14.505 | 90.00 | 98.28 | 90.00 | -915.753 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.186 | 12.880 | 14.267 | 90.00 | 96.72 | 90.00 | -110016.445 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.381 | 13.052 | 14.700 | 90.00 | 97.23 | 90.00 | -912.121 eV | 0.97% | 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.