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 | P21 (4) | 10.123 | 6.087 | 21.693 | 90.00 | 100.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.833 | 6.545 | 20.958 | 90.00 | 91.16 | 90.00 | -852.605 eV | 4.84% | Download CIF |
| MACE-OFF | P21 (4) | 9.985 | 5.987 | 21.013 | 90.00 | 99.24 | 90.00 | -103590.026 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 10.076 | 6.050 | 21.533 | 90.00 | 100.23 | 90.00 | -848.531 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.851 | 6.535 | 22.602 | 90.00 | 112.04 | 90.00 | -852.601 eV | 5.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.145 | 5.795 | 21.239 | 90.00 | 101.03 | 90.00 | -103590.037 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.238 | 5.932 | 21.830 | 90.00 | 105.70 | 90.00 | -848.401 eV | 1.16% | 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.