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) | 3.847 | 7.058 | 12.732 | 90.00 | 93.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.137 | 7.130 | 12.877 | 90.00 | 93.60 | 90.00 | -164.592 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 3.613 | 6.434 | 12.754 | 90.00 | 97.54 | 90.00 | -28664.449 kJ/mol | 2.88% | Download CIF |
| UMA Best | P21 (4) | 3.848 | 7.054 | 12.726 | 90.00 | 93.63 | 90.00 | -210.615 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 3.875 | 6.920 | 12.476 | 90.00 | 92.13 | 90.00 | -211.045 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.653 | 7.058 | 12.829 | 90.00 | 94.49 | 90.00 | -28810.887 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 3.863 | 7.040 | 12.766 | 90.00 | 93.68 | 90.00 | -210.601 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.