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 | P-1 (2) | 7.106 | 9.729 | 11.623 | 110.03 | 106.86 | 91.82 | - | - | Download CIF |
| MACE | P-1 (2) | 6.980 | 9.315 | 11.396 | 110.18 | 107.15 | 93.10 | -514.559 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.039 | 9.369 | 11.284 | 110.54 | 105.66 | 91.93 | -59298.408 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 7.074 | 9.706 | 11.563 | 110.19 | 106.57 | 91.99 | -511.537 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.021 | 9.293 | 11.374 | 67.83 | 72.06 | 87.26 | -514.554 eV | 8.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.062 | 9.375 | 11.312 | 111.34 | 106.43 | 90.82 | -59298.408 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.083 | 9.708 | 11.523 | 110.82 | 106.72 | 91.31 | -511.536 eV | 0.37% | 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.