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) | 7.019 | 14.143 | 14.788 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.946 | 14.146 | 14.362 | 90.00 | 97.21 | 90.00 | -967.697 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 6.855 | 13.908 | 14.443 | 90.00 | 94.60 | 90.00 | -119222.512 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 7.024 | 14.151 | 14.790 | 90.00 | 96.11 | 90.00 | -963.336 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.860 | 11.206 | 19.410 | 90.00 | 104.56 | 90.00 | -966.879 eV | 9.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.175 | 11.651 | 17.498 | 90.00 | 102.83 | 90.00 | -119220.864 kJ/mol | 6.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.338 | 11.865 | 18.040 | 90.00 | 103.75 | 90.00 | -962.297 eV | 7.81% | 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.