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 | Fdd2 (43) | 28.573 | 36.688 | 5.261 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 28.463 | 38.007 | 5.360 | 90.00 | 90.00 | 90.00 | -3619.743 eV | 0.98% | Download CIF |
| MACE-OFF | Fdd2 (43) | 28.885 | 35.945 | 5.157 | 90.00 | 90.00 | 90.00 | -682093.880 kJ/mol | 0.85% | Download CIF |
| UMA | Fdd2 (43) | 28.879 | 37.389 | 5.404 | 90.00 | 90.00 | 90.00 | -3628.376 eV | 0.95% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 28.425 | 37.997 | 5.369 | 90.00 | 90.00 | 90.00 | -3619.740 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF Best | Fdd2 (43) | 28.552 | 36.531 | 5.149 | 90.00 | 90.00 | 90.00 | -682092.525 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 28.365 | 37.427 | 5.504 | 90.00 | 90.00 | 90.00 | -3627.519 eV | 1.23% | 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.