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) | 10.421 | 9.980 | 9.568 | 90.00 | 99.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.297 | 9.574 | 9.442 | 90.00 | 93.57 | 90.00 | -619.686 eV | 3.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.591 | 9.401 | 9.901 | 90.00 | 104.31 | 90.00 | -73799.994 kJ/mol | 3.32% | Download CIF |
| UMA Best | P21/c (14) | 10.423 | 9.965 | 9.546 | 90.00 | 99.44 | 90.00 | -616.903 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.369 | 9.575 | 9.429 | 90.00 | 94.29 | 90.00 | -619.645 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.730 | 9.534 | 9.653 | 90.00 | 98.67 | 90.00 | -74515.226 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.403 | 9.929 | 9.603 | 90.00 | 99.26 | 90.00 | -616.856 eV | 0.20% | 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.