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) | 12.277 | 9.683 | 20.196 | 90.00 | 93.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.139 | 9.523 | 19.347 | 90.00 | 94.44 | 90.00 | -1559.977 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.956 | 9.473 | 19.371 | 90.00 | 94.30 | 90.00 | -148835.975 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.255 | 9.663 | 19.860 | 90.00 | 93.90 | 90.00 | -1552.116 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.987 | 9.269 | 19.508 | 90.00 | 100.89 | 90.00 | -1560.463 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.961 | 9.370 | 19.554 | 90.00 | 99.28 | 90.00 | -148835.916 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.147 | 9.447 | 20.045 | 90.00 | 99.56 | 90.00 | -1552.085 eV | 1.23% | 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.