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/c (14) | 13.373 | 3.958 | 15.426 | 90.00 | 121.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.022 | 4.107 | 13.351 | 90.00 | 114.34 | 90.00 | -451.783 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 13.199 | 3.741 | 15.464 | 90.00 | 121.76 | 90.00 | -57748.388 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 13.380 | 3.960 | 15.440 | 90.00 | 121.04 | 90.00 | -449.277 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.846 | 3.923 | 15.351 | 90.00 | 122.50 | 90.00 | -451.336 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.720 | 4.148 | 15.540 | 90.00 | 123.59 | 90.00 | -57748.427 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.283 | 4.153 | 15.542 | 90.00 | 124.15 | 90.00 | -449.281 eV | 1.35% | 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.