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) | 9.582 | 16.542 | 11.513 | 90.00 | 119.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.402 | 15.453 | 11.495 | 90.00 | 120.49 | 90.00 | -1110.521 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 9.460 | 16.095 | 11.142 | 90.00 | 120.86 | 90.00 | -126487.473 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 9.545 | 16.444 | 11.477 | 90.00 | 120.23 | 90.00 | -1103.577 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.408 | 15.483 | 11.448 | 90.00 | 120.83 | 90.00 | -1110.526 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.438 | 16.339 | 10.998 | 90.00 | 120.39 | 90.00 | -126487.456 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.515 | 16.778 | 11.206 | 90.00 | 119.90 | 90.00 | -1103.526 eV | 0.80% | 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.