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) | 16.759 | 7.457 | 14.950 | 90.00 | 111.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.437 | 7.261 | 14.993 | 90.00 | 113.88 | 90.00 | -1177.840 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 16.223 | 6.955 | 15.116 | 90.00 | 113.16 | 90.00 | -123125.859 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 16.705 | 7.376 | 14.875 | 90.00 | 111.42 | 90.00 | -1172.525 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.430 | 7.249 | 15.020 | 90.00 | 113.77 | 90.00 | -1177.822 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.209 | 6.951 | 15.139 | 90.00 | 113.07 | 90.00 | -123125.853 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.622 | 7.335 | 14.897 | 90.00 | 111.37 | 90.00 | -1172.539 eV | 0.47% | 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.