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) | 7.398 | 7.624 | 13.468 | 90.00 | 119.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.583 | 7.596 | 14.130 | 90.00 | 120.97 | 90.00 | -386.675 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.342 | 7.423 | 14.434 | 90.00 | 119.76 | 90.00 | -83267.497 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 7.543 | 7.784 | 13.768 | 90.00 | 119.14 | 90.00 | -388.284 eV | 1.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.083 | 8.267 | 10.428 | 90.00 | 95.41 | 90.00 | -386.509 eV | 8.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.705 | 8.606 | 10.479 | 90.00 | 102.66 | 90.00 | -83267.042 kJ/mol | 8.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.719 | 8.669 | 10.928 | 90.00 | 100.64 | 90.00 | -388.173 eV | 7.87% | 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.