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) | 5.334 | 7.969 | 25.637 | 90.00 | 97.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.375 | 7.888 | 25.261 | 90.00 | 96.25 | 90.00 | -662.094 eV | 0.66% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.338 | 7.992 | 24.916 | 90.00 | 98.28 | 90.00 | -114345.947 kJ/mol | 0.60% | Download CIF |
| UMA | P21/c (14) | 5.542 | 8.011 | 25.948 | 90.00 | 98.54 | 90.00 | -660.371 eV | 1.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.171 | 7.505 | 22.113 | 90.00 | 108.39 | 90.00 | -662.650 eV | 10.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.778 | 7.666 | 23.849 | 90.00 | 96.82 | 90.00 | -114345.824 kJ/mol | 3.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.136 | 7.772 | 24.402 | 90.00 | 98.90 | 90.00 | -660.338 eV | 3.85% | 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.