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) | 7.283 | 10.522 | 11.410 | 83.38 | 80.83 | 82.02 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.267 | 10.497 | 11.391 | 83.35 | 80.89 | 82.18 | -557.079 eV | 0.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.181 | 10.502 | 11.296 | 82.86 | 81.85 | 81.60 | -80589.467 kJ/mol | 0.61% | Download CIF |
| UMA | P-1 (2) | 7.396 | 10.663 | 11.507 | 83.53 | 80.54 | 82.12 | -554.926 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.926 | 10.411 | 11.798 | 85.63 | 78.93 | 87.66 | -557.111 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.878 | 10.454 | 11.970 | 89.16 | 79.01 | 88.61 | -80589.266 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.051 | 10.666 | 12.609 | 91.46 | 101.00 | 100.20 | -554.586 eV | 6.81% | 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.