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) | 19.276 | 12.113 | 11.727 | 90.00 | 111.68 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.303 | 11.992 | 11.664 | 90.00 | 111.99 | 90.00 | -1643.080 eV | 0.31% | Download CIF |
| MACE-OFF | C2/c (15) | 18.993 | 11.944 | 11.550 | 90.00 | 111.01 | 90.00 | -195432.409 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2/c (15) | 19.317 | 12.130 | 11.745 | 90.00 | 111.66 | 90.00 | -1638.040 eV | 0.09% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.418 | 11.921 | 11.567 | 90.00 | 111.70 | 90.00 | -1643.094 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.861 | 12.045 | 11.351 | 90.00 | 109.08 | 90.00 | -195432.403 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.275 | 12.287 | 11.581 | 90.00 | 109.68 | 90.00 | -1637.999 eV | 0.63% | 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.