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) | 9.452 | 11.222 | 11.832 | 108.04 | 92.38 | 102.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.072 | 10.858 | 11.471 | 108.21 | 90.27 | 102.42 | -751.173 eV | 1.98% | Download CIF |
| MACE-OFF | P-1 (2) | 9.234 | 10.949 | 11.612 | 108.00 | 91.97 | 103.33 | -83200.572 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 9.428 | 11.183 | 11.804 | 107.97 | 92.46 | 102.96 | -747.415 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.192 | 10.747 | 11.471 | 71.72 | 89.31 | 76.99 | -751.144 eV | 7.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.240 | 10.911 | 11.610 | 108.00 | 91.32 | 104.33 | -83200.570 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.416 | 11.146 | 11.722 | 107.97 | 91.19 | 104.46 | -747.383 eV | 0.59% | 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.