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) | 21.716 | 11.461 | 18.762 | 90.00 | 116.87 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.059 | 11.391 | 18.424 | 90.00 | 115.53 | 90.00 | -2774.237 eV | 1.03% | Download CIF |
| MACE-OFF | C2/c (15) | 20.955 | 11.411 | 18.394 | 90.00 | 115.61 | 90.00 | -290637.735 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 21.378 | 11.443 | 18.622 | 90.00 | 116.49 | 90.00 | -2763.355 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.171 | 11.379 | 18.440 | 90.00 | 118.13 | 90.00 | -2773.977 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.906 | 11.284 | 18.102 | 90.00 | 115.54 | 90.00 | -290638.010 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.464 | 11.496 | 18.822 | 90.00 | 119.66 | 90.00 | -2762.977 eV | 0.56% | 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.