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) | 12.340 | 7.669 | 12.808 | 90.00 | 118.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.194 | 7.574 | 12.639 | 90.00 | 119.71 | 90.00 | -722.922 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 11.932 | 6.546 | 11.435 | 90.00 | 117.88 | 90.00 | -73892.555 kJ/mol | 4.80% | Download CIF |
| UMA | P21/c (14) | 12.158 | 7.568 | 12.608 | 90.00 | 118.13 | 90.00 | -718.806 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.301 | 7.450 | 12.770 | 90.00 | 120.49 | 90.00 | -722.940 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.171 | 7.279 | 12.627 | 90.00 | 117.86 | 90.00 | -74879.871 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.270 | 7.472 | 12.656 | 90.00 | 118.18 | 90.00 | -718.636 eV | 0.73% | 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.