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) | 13.119 | 12.595 | 23.779 | 90.00 | 104.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.468 | 12.500 | 23.055 | 90.00 | 104.15 | 90.00 | -2476.251 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 13.012 | 12.458 | 23.530 | 90.00 | 104.35 | 90.00 | -266625.092 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 13.120 | 12.597 | 23.781 | 90.00 | 104.06 | 90.00 | -2455.396 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.453 | 12.548 | 23.111 | 90.00 | 103.89 | 90.00 | -2476.144 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.985 | 12.483 | 23.289 | 90.00 | 104.61 | 90.00 | -266625.220 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.057 | 12.659 | 23.600 | 90.00 | 103.92 | 90.00 | -2455.336 eV | 0.30% | 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.