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) | 7.435 | 6.103 | 17.069 | 90.00 | 90.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.320 | 6.052 | 16.640 | 90.00 | 90.01 | 90.00 | -549.440 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.626 | 5.836 | 16.629 | 90.00 | 92.75 | 90.00 | -74242.909 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 7.471 | 6.133 | 17.153 | 90.00 | 90.08 | 90.00 | -547.855 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.195 | 6.123 | 16.648 | 90.00 | 91.34 | 90.00 | -549.442 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.903 | 5.701 | 16.520 | 90.00 | 94.20 | 90.00 | -74242.940 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.328 | 6.240 | 17.320 | 90.00 | 95.13 | 90.00 | -547.796 eV | 1.33% | 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.