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) | 7.542 | 16.397 | 10.368 | 90.00 | 127.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.864 | 16.196 | 11.180 | 90.00 | 133.92 | 90.00 | -707.098 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.532 | 16.122 | 10.353 | 90.00 | 129.81 | 90.00 | -80649.121 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 7.546 | 16.405 | 10.372 | 90.00 | 127.85 | 90.00 | -705.572 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.880 | 16.205 | 11.140 | 90.00 | 133.88 | 90.00 | -707.113 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.684 | 16.122 | 10.597 | 90.00 | 132.78 | 90.00 | -80649.113 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.840 | 16.541 | 11.033 | 90.00 | 133.17 | 90.00 | -705.526 eV | 2.37% | 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.