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) | 16.122 | 37.126 | 7.132 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Fdd2 (43) | 16.122 | 37.126 | 7.132 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Fdd2 (43) | 15.689 | 35.556 | 6.912 | 90.00 | 90.00 | 90.00 | -380124.288 kJ/mol | 1.66% | Download CIF |
| UMA | Fdd2 (43) | 16.133 | 36.830 | 6.980 | 90.00 | 90.00 | 90.00 | -2888.131 eV | 0.50% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 16.122 | 37.126 | 7.132 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 15.664 | 35.568 | 6.932 | 90.00 | 90.00 | 90.00 | -380124.284 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 15.905 | 36.049 | 7.155 | 90.00 | 90.00 | 90.00 | -2887.856 eV | 0.76% | 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.