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) | 14.217 | 23.397 | 15.917 | 90.00 | 112.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.093 | 23.031 | 15.666 | 90.00 | 111.97 | 90.00 | -3139.968 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 14.158 | 23.334 | 15.103 | 90.00 | 113.18 | 90.00 | -339689.566 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 14.222 | 23.407 | 15.914 | 90.00 | 112.52 | 90.00 | -3128.960 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.099 | 22.144 | 16.070 | 90.00 | 116.84 | 90.00 | -3142.134 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.302 | 23.269 | 15.437 | 90.00 | 120.20 | 90.00 | -339689.956 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.583 | 23.447 | 15.873 | 90.00 | 119.90 | 90.00 | -3128.816 eV | 1.19% | 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.