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) | 7.631 | 10.888 | 12.069 | 90.00 | 124.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.981 | 11.793 | 11.405 | 90.00 | 127.53 | 90.00 | -530.694 eV | 3.30% | Download CIF |
| MACE-OFF | P21/c (14) | 7.600 | 10.611 | 12.144 | 90.00 | 126.22 | 90.00 | -85921.650 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 7.702 | 10.977 | 12.150 | 90.00 | 125.17 | 90.00 | -529.243 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.701 | 11.909 | 11.229 | 90.00 | 124.69 | 90.00 | -530.672 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.244 | 10.201 | 12.575 | 90.00 | 119.87 | 90.00 | -85921.728 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.676 | 10.863 | 12.279 | 90.00 | 124.28 | 90.00 | -529.223 eV | 0.49% | 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.