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) | 11.778 | 10.390 | 17.092 | 90.00 | 129.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.827 | 10.148 | 17.088 | 90.00 | 129.24 | 90.00 | -1119.458 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 11.643 | 10.142 | 16.743 | 90.00 | 129.34 | 90.00 | -114382.702 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 11.744 | 10.380 | 16.892 | 90.00 | 128.89 | 90.00 | -1116.747 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.900 | 10.067 | 17.185 | 90.00 | 130.08 | 90.00 | -1119.461 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.789 | 10.140 | 16.648 | 90.00 | 130.66 | 90.00 | -114382.699 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21 (4) | 11.992 | 10.316 | 12.821 | 90.00 | 94.49 | 90.00 | -1116.590 eV | 7.78% | 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.