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) | 8.597 | 34.103 | 13.170 | 90.00 | 96.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.544 | 33.265 | 12.751 | 90.00 | 97.96 | 90.00 | -2546.202 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 8.356 | 33.445 | 12.875 | 90.00 | 95.48 | 90.00 | -274087.797 kJ/mol | 1.29% | Download CIF |
| UMA | P21 (4) | 8.577 | 34.472 | 13.176 | 90.00 | 95.74 | 90.00 | -2530.962 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 8.821 | 32.406 | 12.701 | 90.00 | 98.39 | 90.00 | -2546.133 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.628 | 32.535 | 12.783 | 90.00 | 95.94 | 90.00 | -274087.783 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P21 (4) | 8.589 | 33.929 | 13.136 | 90.00 | 96.68 | 90.00 | -2531.909 eV | 0.16% | 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.