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/c (14) | 10.312 | 6.882 | 12.230 | 90.00 | 98.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.853 | 7.511 | 11.469 | 90.00 | 105.11 | 90.00 | -564.175 eV | 3.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.463 | 6.516 | 12.663 | 90.00 | 99.19 | 90.00 | -97332.605 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 10.462 | 6.977 | 12.315 | 90.00 | 98.63 | 90.00 | -561.083 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.699 | 7.564 | 11.781 | 90.00 | 106.45 | 90.00 | -564.160 eV | 3.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.720 | 7.367 | 12.666 | 90.00 | 110.56 | 90.00 | -97332.467 kJ/mol | 3.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.821 | 7.714 | 12.051 | 90.00 | 100.12 | 90.00 | -561.114 eV | 3.17% | 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.