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) | 15.101 | 7.016 | 13.453 | 90.00 | 94.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.338 | 6.815 | 12.927 | 90.00 | 90.27 | 90.00 | -931.153 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 14.885 | 6.917 | 13.079 | 90.00 | 94.17 | 90.00 | -127746.349 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 15.109 | 7.020 | 13.452 | 90.00 | 94.35 | 90.00 | -926.829 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.299 | 6.778 | 12.952 | 90.00 | 90.20 | 90.00 | -931.077 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.139 | 6.786 | 12.853 | 90.00 | 94.26 | 90.00 | -127746.297 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.414 | 6.856 | 13.215 | 90.00 | 93.24 | 90.00 | -926.755 eV | 1.13% | 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.