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 | C2 (5) | 31.850 | 4.666 | 6.899 | 90.00 | 91.40 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 32.892 | 4.507 | 6.640 | 90.00 | 94.02 | 90.00 | -702.620 eV | 1.98% | Download CIF |
| MACE-OFF | C2 (5) | 32.236 | 4.281 | 6.815 | 90.00 | 91.56 | 90.00 | -74953.837 kJ/mol | 1.79% | Download CIF |
| UMA Best | C2 (5) | 31.826 | 4.661 | 6.867 | 90.00 | 91.08 | 90.00 | -699.860 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 6.792 | 4.456 | 32.217 | 90.00 | 94.47 | 90.00 | -702.575 eV | 75.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.957 | 4.818 | 29.550 | 90.00 | 92.95 | 90.00 | -74953.709 kJ/mol | 68.43% | Download CIF |
| GAFF+UMA | P21 (4) | 6.932 | 4.786 | 30.348 | 90.00 | 92.47 | 90.00 | -699.769 eV | 70.22% | 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.