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) | 8.273 | 13.273 | 9.555 | 90.00 | 97.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.048 | 13.048 | 9.506 | 90.00 | 96.89 | 90.00 | -690.397 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.157 | 13.496 | 9.183 | 90.00 | 95.56 | 90.00 | -82815.202 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 8.275 | 13.284 | 9.560 | 90.00 | 97.47 | 90.00 | -688.009 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.566 | 11.063 | 9.277 | 90.00 | 104.10 | 90.00 | -690.823 eV | 6.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.172 | 13.103 | 9.284 | 90.00 | 96.45 | 90.00 | -82814.933 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.163 | 12.855 | 9.873 | 90.00 | 99.05 | 90.00 | -687.966 eV | 1.44% | 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.