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) | 18.070 | 31.223 | 4.866 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 17.764 | 31.011 | 4.933 | 90.00 | 90.00 | 90.00 | -1785.716 eV | 0.62% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.493 | 30.129 | 4.883 | 90.00 | 90.00 | 90.00 | -310579.088 kJ/mol | 1.17% | Download CIF |
| UMA | Fdd2 (43) | 18.163 | 32.017 | 4.892 | 90.00 | 90.00 | 90.00 | -1778.329 eV | 0.60% | Download CIF |
| GAFF+MACE Best | Fdd2 (43) | 18.266 | 31.173 | 4.795 | 90.00 | 90.00 | 90.00 | -1785.553 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 18.347 | 32.374 | 4.809 | 90.00 | 90.00 | 90.00 | -310579.009 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 18.809 | 33.084 | 4.802 | 90.00 | 90.00 | 90.00 | -1776.763 eV | 1.90% | 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.