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) | 7.096 | 7.517 | 12.163 | 100.07 | 94.75 | 115.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.929 | 7.518 | 12.068 | 101.28 | 93.43 | 113.34 | -406.277 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 7.037 | 7.042 | 12.334 | 96.64 | 91.89 | 114.30 | -48573.552 kJ/mol | 2.07% | Download CIF |
| UMA Best | P-1 (2) | 7.078 | 7.514 | 12.159 | 100.16 | 94.65 | 114.93 | -404.493 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.937 | 7.455 | 12.060 | 102.80 | 93.31 | 110.78 | -406.289 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.645 | 7.016 | 12.557 | 91.82 | 93.59 | 109.88 | -48573.526 kJ/mol | 4.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.055 | 7.165 | 12.733 | 93.22 | 92.41 | 111.82 | -404.472 eV | 2.80% | 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.