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) | 15.858 | 15.711 | 16.815 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.780 | 15.275 | 16.356 | 90.00 | 117.11 | 90.00 | -2399.853 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 15.824 | 15.534 | 16.597 | 90.00 | 117.96 | 90.00 | -319405.571 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21 (4) | 15.891 | 15.717 | 16.884 | 90.00 | 117.46 | 90.00 | -2390.006 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 15.764 | 15.321 | 16.272 | 90.00 | 117.00 | 90.00 | -2399.786 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.666 | 15.483 | 16.518 | 90.00 | 117.44 | 90.00 | -319406.113 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21 (4) | 15.778 | 15.654 | 16.937 | 90.00 | 117.62 | 90.00 | -2390.242 eV | 0.28% | 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.