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) | 8.317 | 4.594 | 34.605 | 90.00 | 93.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.768 | 4.661 | 34.131 | 90.00 | 97.32 | 90.00 | -813.083 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.515 | 4.326 | 34.320 | 90.00 | 92.46 | 90.00 | -149432.152 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 8.575 | 4.710 | 34.568 | 90.00 | 93.06 | 90.00 | -815.850 eV | 0.97% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.318 | 4.360 | 11.534 | 90.00 | 93.59 | 90.00 | -407.012 eV | 24.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.586 | 4.279 | 8.887 | 90.00 | 99.53 | 90.00 | -74716.172 kJ/mol | 30.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.622 | 4.630 | 9.262 | 90.00 | 103.88 | 90.00 | -407.988 eV | 29.96% | 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.