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 | C2/c (15) | 13.854 | 11.092 | 20.432 | 90.00 | 108.49 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.786 | 10.709 | 19.882 | 90.00 | 107.54 | 90.00 | -1952.660 eV | 1.19% | Download CIF |
| MACE-OFF | C2/c (15) | 13.479 | 11.040 | 19.934 | 90.00 | 105.45 | 90.00 | -235844.967 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 13.757 | 11.085 | 20.491 | 90.00 | 108.49 | 90.00 | -1940.393 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.882 | 10.792 | 18.870 | 90.00 | 108.60 | 90.00 | -1952.865 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.589 | 11.061 | 19.273 | 90.00 | 104.83 | 90.00 | -235844.938 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.745 | 11.078 | 19.738 | 90.00 | 108.10 | 90.00 | -1940.315 eV | 0.76% | 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.