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 | P-1 (2) | 8.561 | 9.249 | 12.414 | 99.36 | 106.99 | 98.83 | - | - | Download CIF |
| MACE | P-1 (2) | 8.576 | 8.943 | 11.985 | 98.60 | 107.25 | 99.75 | -597.668 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 8.429 | 9.094 | 12.011 | 98.31 | 107.32 | 99.51 | -72644.645 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 8.544 | 9.217 | 12.370 | 99.26 | 106.99 | 98.84 | -593.408 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.440 | 9.048 | 11.815 | 105.75 | 95.23 | 99.80 | -597.742 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.399 | 9.111 | 12.018 | 98.34 | 107.43 | 99.54 | -72644.645 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.398 | 9.248 | 12.542 | 99.03 | 107.95 | 99.19 | -593.370 eV | 0.64% | 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.