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) | 13.010 | 15.777 | 14.781 | 90.00 | 115.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.774 | 15.229 | 15.412 | 90.00 | 115.61 | 90.00 | -1812.304 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 13.044 | 15.479 | 14.942 | 90.00 | 118.60 | 90.00 | -231843.194 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 13.015 | 15.780 | 14.783 | 90.00 | 115.71 | 90.00 | -1803.979 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.824 | 15.195 | 16.834 | 90.00 | 124.33 | 90.00 | -1812.285 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.188 | 15.557 | 16.165 | 90.00 | 127.33 | 90.00 | -231843.025 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.136 | 15.938 | 16.473 | 90.00 | 126.13 | 90.00 | -1803.735 eV | 3.21% | 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.