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) | 9.607 | 10.542 | 11.408 | 86.30 | 65.39 | 77.03 | - | - | Download CIF |
| MACE | P-1 (2) | 9.526 | 10.297 | 11.215 | 82.86 | 66.13 | 77.10 | -675.821 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 9.435 | 10.340 | 11.239 | 83.77 | 65.22 | 77.81 | -82750.825 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 9.549 | 10.513 | 11.393 | 86.48 | 65.29 | 77.26 | -672.607 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.476 | 10.242 | 11.049 | 83.77 | 67.83 | 77.56 | -675.844 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.388 | 10.302 | 11.243 | 86.17 | 65.73 | 78.21 | -82750.813 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.399 | 10.497 | 11.398 | 86.41 | 66.53 | 78.00 | -672.588 eV | 0.65% | 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.