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) | 5.406 | 11.472 | 18.420 | 98.77 | 95.43 | 90.25 | - | - | Download CIF |
| MACE | P-1 (2) | 5.228 | 11.227 | 18.472 | 99.60 | 93.35 | 91.96 | -750.704 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 5.157 | 11.258 | 17.833 | 99.34 | 97.87 | 91.49 | -70911.710 kJ/mol | 2.00% | Download CIF |
| UMA Best | P-1 (2) | 5.407 | 11.485 | 18.424 | 98.82 | 95.49 | 90.31 | -749.050 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.364 | 11.192 | 18.534 | 100.64 | 92.89 | 93.05 | -750.430 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.164 | 11.225 | 18.366 | 98.72 | 96.80 | 92.21 | -70911.527 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.303 | 11.346 | 18.622 | 98.65 | 95.67 | 91.56 | -748.952 eV | 0.84% | 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.