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 (4) | 11.052 | 4.565 | 13.541 | 90.00 | 98.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.137 | 4.576 | 13.388 | 90.00 | 97.53 | 90.00 | -475.292 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 11.355 | 4.243 | 13.149 | 90.00 | 95.66 | 90.00 | -45657.415 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21 (4) | 11.061 | 4.568 | 13.543 | 90.00 | 98.01 | 90.00 | -473.804 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.850 | 6.240 | 12.607 | 90.00 | 110.08 | 90.00 | -474.649 eV | 10.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.666 | 6.243 | 12.539 | 90.00 | 109.71 | 90.00 | -45656.690 kJ/mol | 10.53% | Download CIF |
| GAFF+UMA | P21 (4) | 9.874 | 6.241 | 12.698 | 90.00 | 109.73 | 90.00 | -473.175 eV | 10.02% | 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.