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) | 9.312 | 10.094 | 12.995 | 91.96 | 107.75 | 114.47 | - | - | Download CIF |
| MACE | P-1 (2) | 9.210 | 10.000 | 13.088 | 93.81 | 109.10 | 114.45 | -729.483 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 9.141 | 9.940 | 12.830 | 91.31 | 107.68 | 114.41 | -80932.317 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 9.318 | 10.100 | 13.004 | 91.93 | 107.77 | 114.47 | -728.456 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.107 | 10.349 | 12.536 | 66.44 | 88.90 | 65.38 | -729.733 eV | 10.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.820 | 10.399 | 12.728 | 73.06 | 75.05 | 65.25 | -80932.240 kJ/mol | 11.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.006 | 10.510 | 12.893 | 72.31 | 75.55 | 65.34 | -728.333 eV | 10.72% | 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.