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) | 10.591 | 36.553 | 15.847 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 10.493 | 37.421 | 14.888 | 90.00 | 90.00 | 90.00 | -4011.151 eV | 1.56% | Download CIF |
| MACE-OFF | Fdd2 (43) | 10.668 | 36.011 | 15.935 | 90.00 | 90.00 | 90.00 | -472211.177 kJ/mol | 0.46% | Download CIF |
| UMA Best | Fdd2 (43) | 10.593 | 36.559 | 15.849 | 90.00 | 90.00 | 90.00 | -4005.993 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 10.472 | 37.593 | 14.768 | 90.00 | 90.00 | 90.00 | -4010.643 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 10.946 | 36.938 | 15.230 | 90.00 | 90.00 | 90.00 | -472210.413 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 10.782 | 37.827 | 15.283 | 90.00 | 90.00 | 90.00 | -4005.351 eV | 1.48% | 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.