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) | 7.436 | 12.021 | 20.297 | 90.00 | 90.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.999 | 11.625 | 20.535 | 90.00 | 91.80 | 90.00 | -1212.203 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.309 | 11.717 | 19.913 | 90.00 | 91.49 | 90.00 | -133194.505 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.438 | 12.024 | 20.306 | 90.00 | 90.74 | 90.00 | -1208.277 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.111 | 11.133 | 20.972 | 90.00 | 90.70 | 90.00 | -1212.552 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.369 | 10.956 | 20.760 | 90.00 | 90.77 | 90.00 | -133194.307 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.453 | 11.386 | 20.946 | 90.00 | 91.95 | 90.00 | -1208.186 eV | 1.56% | 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.