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) | 8.364 | 7.971 | 36.025 | 90.00 | 91.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.093 | 8.011 | 34.850 | 90.00 | 91.48 | 90.00 | -1568.774 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.184 | 7.829 | 35.101 | 90.00 | 90.56 | 90.00 | -154304.546 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 8.329 | 7.940 | 35.845 | 90.00 | 91.22 | 90.00 | -1562.983 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.643 | 8.962 | 33.381 | 90.00 | 94.89 | 90.00 | -1569.099 eV | 5.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.258 | 7.878 | 33.192 | 90.00 | 93.70 | 90.00 | -154304.965 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.469 | 8.000 | 34.380 | 90.00 | 93.25 | 90.00 | -1563.079 eV | 1.20% | 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.