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) | 7.300 | 9.448 | 13.555 | 99.70 | 96.00 | 108.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.653 | 9.235 | 13.157 | 100.47 | 93.72 | 110.19 | -569.318 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 7.069 | 9.483 | 13.280 | 100.93 | 94.55 | 109.83 | -70090.594 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 7.301 | 9.492 | 13.534 | 99.63 | 96.03 | 108.52 | -567.262 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.993 | 9.397 | 12.512 | 100.07 | 100.05 | 109.47 | -569.126 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.280 | 9.569 | 12.839 | 100.16 | 99.20 | 109.59 | -70090.553 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.520 | 9.590 | 12.956 | 99.66 | 99.38 | 109.24 | -567.239 eV | 1.89% | 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.