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) | 4.794 | 8.453 | 13.411 | 97.35 | 94.85 | 101.27 | - | - | Download CIF |
| MACE | P-1 (2) | 4.662 | 8.439 | 13.402 | 99.68 | 96.07 | 100.95 | -349.245 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 4.705 | 8.109 | 13.207 | 97.62 | 95.22 | 100.75 | -42345.987 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 4.794 | 8.455 | 13.389 | 97.56 | 94.88 | 101.35 | -348.783 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.185 | 9.232 | 13.582 | 73.52 | 89.36 | 80.34 | -349.276 eV | 8.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.081 | 8.797 | 13.722 | 73.59 | 89.13 | 82.61 | -42345.985 kJ/mol | 8.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.237 | 9.112 | 13.832 | 74.01 | 89.42 | 81.62 | -348.729 eV | 8.24% | 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.