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) | 7.190 | 8.670 | 14.970 | 90.00 | 104.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.220 | 8.678 | 14.947 | 90.00 | 104.39 | 90.00 | -574.810 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.073 | 8.530 | 14.742 | 90.00 | 104.84 | 90.00 | -70355.660 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 7.209 | 8.667 | 14.997 | 90.00 | 104.52 | 90.00 | -574.557 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.262 | 8.745 | 14.767 | 90.00 | 104.25 | 90.00 | -574.800 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.020 | 8.697 | 14.565 | 90.00 | 104.80 | 90.00 | -70355.642 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.342 | 8.633 | 15.081 | 90.00 | 106.19 | 90.00 | -574.557 eV | 0.71% | 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.