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) | 14.674 | 5.451 | 10.417 | 90.00 | 93.66 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.816 | 5.358 | 10.410 | 90.00 | 95.22 | 90.00 | -519.947 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 14.097 | 5.379 | 11.225 | 90.00 | 98.59 | 90.00 | -95459.656 kJ/mol | 2.62% | Download CIF |
| UMA | P21/c (14) | 14.326 | 5.965 | 11.094 | 90.00 | 99.13 | 90.00 | -517.375 eV | 3.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.530 | 5.628 | 10.821 | 90.00 | 90.82 | 90.00 | -521.035 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.842 | 6.873 | 9.314 | 90.00 | 90.62 | 90.00 | -95461.801 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.186 | 8.330 | 7.329 | 90.00 | 100.35 | 90.00 | -518.955 eV | 14.94% | 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.