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) | 5.449 | 17.067 | 5.423 | 90.00 | 113.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.383 | 17.448 | 5.514 | 90.00 | 113.23 | 90.00 | -288.644 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 5.346 | 16.640 | 5.292 | 90.00 | 112.86 | 90.00 | -54554.766 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 5.545 | 17.332 | 5.519 | 90.00 | 114.54 | 90.00 | -287.741 eV | 0.91% | Download CIF |
| GAFF+MACE | P21 (4) | 5.411 | 16.990 | 5.489 | 90.00 | 107.65 | 90.00 | -288.608 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.381 | 16.454 | 5.385 | 90.00 | 108.31 | 90.00 | -54554.674 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 5.491 | 17.397 | 5.574 | 90.00 | 114.87 | 90.00 | -287.737 eV | 1.01% | 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.