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) | 7.899 | 10.285 | 10.718 | 116.60 | 101.91 | 90.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.743 | 10.069 | 10.116 | 115.72 | 90.97 | 98.52 | -479.554 eV | 3.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.720 | 10.130 | 10.411 | 63.55 | 77.32 | 89.65 | -58763.629 kJ/mol | 8.34% | Download CIF |
| UMA Best | P-1 (2) | 7.899 | 10.294 | 10.717 | 116.60 | 101.89 | 90.23 | -478.797 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.024 | 9.776 | 9.978 | 63.35 | 89.24 | 81.90 | -479.554 eV | 9.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.813 | 10.120 | 10.413 | 118.91 | 103.13 | 90.30 | -58763.609 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.935 | 10.263 | 10.682 | 118.24 | 103.17 | 90.15 | -478.794 eV | 0.44% | 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.