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) | 8.743 | 4.898 | 14.620 | 90.00 | 108.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.698 | 4.894 | 14.285 | 90.00 | 108.99 | 90.00 | -403.408 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.625 | 4.809 | 14.526 | 90.00 | 111.42 | 90.00 | -55353.100 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 8.742 | 4.898 | 14.635 | 90.00 | 108.34 | 90.00 | -402.320 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.467 | 5.074 | 14.427 | 90.00 | 112.48 | 90.00 | -403.432 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.360 | 4.965 | 14.588 | 90.00 | 113.10 | 90.00 | -55353.104 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.136 | 5.175 | 14.646 | 90.00 | 111.71 | 90.00 | -402.288 eV | 2.44% | 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.