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) | 24.165 | 10.560 | 8.934 | 90.00 | 92.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.422 | 9.792 | 9.657 | 90.00 | 92.34 | 90.00 | -1569.000 eV | 3.13% | Download CIF |
| MACE-OFF | C2/c (15) | 23.683 | 10.025 | 8.950 | 90.00 | 91.19 | 90.00 | -162621.507 kJ/mol | 1.37% | Download CIF |
| UMA Best | C2/c (15) | 23.958 | 10.403 | 9.225 | 90.00 | 93.00 | 90.00 | -1564.348 eV | 0.94% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.438 | 10.751 | 7.535 | 90.00 | 98.60 | 90.00 | -1567.644 eV | 5.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.460 | 10.292 | 7.720 | 90.00 | 97.71 | 90.00 | -162620.527 kJ/mol | 5.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.776 | 10.380 | 9.291 | 90.00 | 92.04 | 90.00 | -1564.361 eV | 1.30% | 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.