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 | P212121 (19) | 7.363 | 16.740 | 18.458 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.237 | 16.696 | 18.270 | 90.00 | 90.00 | 90.00 | -1550.743 eV | 0.50% | Download CIF |
| MACE-OFF | P212121 (19) | 7.343 | 16.703 | 18.440 | 90.00 | 90.00 | 90.00 | -186968.206 kJ/mol | 0.10% | Download CIF |
| UMA Best | P212121 (19) | 7.365 | 16.745 | 18.463 | 90.00 | 90.00 | 90.00 | -1540.819 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.259 | 16.806 | 18.174 | 90.00 | 90.00 | 90.00 | -1550.671 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.268 | 16.804 | 18.080 | 90.00 | 90.00 | 90.00 | -186968.076 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.460 | 16.985 | 18.144 | 90.00 | 90.00 | 90.00 | -1540.519 eV | 0.75% | 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.