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 | P21/c (14) | 6.169 | 21.664 | 15.201 | 90.00 | 105.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.272 | 21.701 | 13.790 | 90.00 | 103.82 | 90.00 | -1269.361 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 6.067 | 21.250 | 14.332 | 90.00 | 102.21 | 90.00 | -147680.385 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 6.113 | 21.752 | 14.831 | 90.00 | 104.70 | 90.00 | -1265.853 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.291 | 21.286 | 13.871 | 90.00 | 101.70 | 90.00 | -1269.274 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.142 | 21.071 | 14.300 | 90.00 | 101.61 | 90.00 | -147680.390 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.245 | 21.138 | 14.743 | 90.00 | 102.69 | 90.00 | -1265.846 eV | 1.37% | 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.