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) | 24.360 | 7.434 | 17.994 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.276 | 8.094 | 17.478 | 90.00 | 100.87 | 90.00 | -2084.699 eV | 3.87% | Download CIF |
| MACE-OFF | C2/c (15) | 24.873 | 7.491 | 17.879 | 90.00 | 108.52 | 90.00 | -304833.951 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 24.493 | 7.568 | 18.155 | 90.00 | 105.91 | 90.00 | -2075.492 eV | 0.56% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.346 | 7.541 | 17.499 | 90.00 | 99.62 | 90.00 | -2084.432 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.262 | 7.531 | 17.241 | 90.00 | 108.26 | 90.00 | -304833.768 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.578 | 7.599 | 17.572 | 90.00 | 105.14 | 90.00 | -2074.530 eV | 1.68% | 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.