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) | 8.340 | 12.740 | 14.408 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.824 | 13.270 | 12.872 | 90.00 | 98.92 | 90.00 | -1017.551 eV | 4.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.218 | 12.658 | 14.175 | 90.00 | 93.17 | 90.00 | -127961.770 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 8.353 | 12.780 | 14.415 | 90.00 | 92.16 | 90.00 | -1014.992 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.874 | 13.258 | 12.779 | 90.00 | 99.69 | 90.00 | -1017.559 eV | 4.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.183 | 12.874 | 13.888 | 90.00 | 94.24 | 90.00 | -127961.762 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.302 | 13.020 | 14.281 | 90.00 | 93.06 | 90.00 | -1014.901 eV | 0.68% | 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.