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 | P21 (4) | 6.545 | 9.331 | 7.459 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.829 | 9.079 | 7.494 | 90.00 | 109.93 | 90.00 | -310.056 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.123 | 9.411 | 5.942 | 90.00 | 108.35 | 90.00 | -45160.187 kJ/mol | 5.24% | Download CIF |
| UMA Best | P21 (4) | 6.587 | 9.322 | 7.491 | 90.00 | 105.99 | 90.00 | -305.090 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.880 | 9.093 | 7.459 | 90.00 | 110.33 | 90.00 | -310.047 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.304 | 9.036 | 6.031 | 90.00 | 104.26 | 90.00 | -45160.230 kJ/mol | 5.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.494 | 9.314 | 6.597 | 90.00 | 105.81 | 90.00 | -305.084 eV | 4.37% | 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.